Molecule SMILES: COC(=O)NC(C)C=O
Rotational constants A, B, C (GHz): 4.15196, 0.7362, 0.71495
Dipole moment mu (Debye): 2.8154
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1626.4349
Zero-point vibrational energy (Hartree): 0.144548
Internal energy at 0 K (Hartree): -476.274316
Internal energy at 298.15 K (Hartree): -476.263765
Enthalpy at 298.15 K (Hartree): -476.262821
Free energy at 298.15 K (Hartree): -476.311596
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1732.1764711091
Atomization energy at 298.15 K (kcal/mol): -1741.552710587
Atomization enthalpy at 298.15 K (kcal/mol): -1751.6286226
Atomization free energy at 298.15 K (kcal/mol): -1612.1804350751