Molecule SMILES: CC1OCC1NC=O
Rotational constants A, B, C (GHz): 3.86576, 1.3089, 1.12904
Dipole moment mu (Debye): 2.6861
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1072.5018
Zero-point vibrational energy (Hartree): 0.141728
Internal energy at 0 K (Hartree): -401.006389
Internal energy at 298.15 K (Hartree): -400.997976
Enthalpy at 298.15 K (Hartree): -400.997031
Free energy at 298.15 K (Hartree): -401.040756
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1604.5737709771
Atomization energy at 298.15 K (kcal/mol): -1614.403071953
Atomization enthalpy at 298.15 K (kcal/mol): -1623.885987961
Atomization free energy at 298.15 K (kcal/mol): -1492.132943303