Molecule SMILES: CC1(CNC1=O)OC=O
Rotational constants A, B, C (GHz): 2.56288, 1.26035, 1.11434
Dipole moment mu (Debye): 5.3126
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1141.5295
Zero-point vibrational energy (Hartree): 0.122473
Internal energy at 0 K (Hartree): -475.062724
Internal energy at 298.15 K (Hartree): -475.053739
Enthalpy at 298.15 K (Hartree): -475.052794
Free energy at 298.15 K (Hartree): -475.096752
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1599.7432066951
Atomization energy at 298.15 K (kcal/mol): -1608.325019779
Atomization enthalpy at 298.15 K (kcal/mol): -1617.2143122731
Atomization free energy at 298.15 K (kcal/mol): -1491.077473165