Molecule SMILES: OC1CCC2C1NC2=O
Rotational constants A, B, C (GHz): 3.28799, 1.2853, 1.01591
Dipole moment mu (Debye): 3.6653
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1153.8452
Zero-point vibrational energy (Hartree): 0.149268
Internal energy at 0 K (Hartree): -439.115215
Internal energy at 298.15 K (Hartree): -439.107185
Enthalpy at 298.15 K (Hartree): -439.106241
Free energy at 298.15 K (Hartree): -439.148101
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1769.0150144631
Atomization energy at 298.15 K (kcal/mol): -1779.9738316391
Atomization enthalpy at 298.15 K (kcal/mol): -1790.049743652
Atomization free energy at 298.15 K (kcal/mol): -1646.5177275551