Molecule SMILES: CC(=N)N(C)C=O
Rotational constants A, B, C (GHz): 4.48245, 2.11164, 1.46153
Dipole moment mu (Debye): 3.2383
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 809.9073
Zero-point vibrational energy (Hartree): 0.125008
Internal energy at 0 K (Hartree): -341.871347
Internal energy at 298.15 K (Hartree): -341.863669
Enthalpy at 298.15 K (Hartree): -341.862724
Free energy at 298.15 K (Hartree): -341.903098
Heat capacity at 298.15 K (cal/mol K): 27.068
Atomization energy at 0 K (kcal/mol): -1411.753432966
Atomization energy at 298.15 K (kcal/mol): -1420.26622006
Atomization enthalpy at 298.15 K (kcal/mol): -1428.563771567
Atomization free energy at 298.15 K (kcal/mol): -1313.431557792