Molecule SMILES: CN=C(C#C)N(C)C=O
Rotational constants A, B, C (GHz): 2.55442, 1.23092, 0.83928
Dipole moment mu (Debye): 3.3429
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1333.8445
Zero-point vibrational energy (Hartree): 0.13314
Internal energy at 0 K (Hartree): -417.999146
Internal energy at 298.15 K (Hartree): -417.989087
Enthalpy at 298.15 K (Hartree): -417.988143
Free energy at 298.15 K (Hartree): -418.034434
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1684.252353761
Atomization energy at 298.15 K (kcal/mol): -1693.049402432
Atomization enthalpy at 298.15 K (kcal/mol): -1702.53231844
Atomization free energy at 298.15 K (kcal/mol): -1569.89574111