Molecule SMILES: CC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 4.5257, 2.11122, 1.46598
Dipole moment mu (Debye): 1.778
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 793.089
Zero-point vibrational energy (Hartree): 0.112126
Internal energy at 0 K (Hartree): -361.772743
Internal energy at 298.15 K (Hartree): -361.76496
Enthalpy at 298.15 K (Hartree): -361.764015
Free energy at 298.15 K (Hartree): -361.804833
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1362.149474025
Atomization energy at 298.15 K (kcal/mol): -1369.70781993
Atomization enthalpy at 298.15 K (kcal/mol): -1377.412375432
Atomization free energy at 298.15 K (kcal/mol): -1270.777888535