Molecule SMILES: CC(=N)N(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.11135, 1.21763, 0.88463
Dipole moment mu (Debye): 1.2615
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1270.1407
Zero-point vibrational energy (Hartree): 0.13395
Internal energy at 0 K (Hartree): -418.002919
Internal energy at 298.15 K (Hartree): -417.993239
Enthalpy at 298.15 K (Hartree): -417.992294
Free energy at 298.15 K (Hartree): -418.038187
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1686.619945218
Atomization energy at 298.15 K (kcal/mol): -1695.6548198001
Atomization enthalpy at 298.15 K (kcal/mol): -1705.137108299
Atomization free energy at 298.15 K (kcal/mol): -1572.250782387