Molecule SMILES: O=CC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.57192, 1.19665, 0.98407
Dipole moment mu (Debye): 3.8368
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1188.2272
Zero-point vibrational energy (Hartree): 0.148392
Internal energy at 0 K (Hartree): -439.06656
Internal energy at 298.15 K (Hartree): -439.058598
Enthalpy at 298.15 K (Hartree): -439.057654
Free energy at 298.15 K (Hartree): -439.099737
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1738.483564068
Atomization energy at 298.15 K (kcal/mol): -1749.4850518561
Atomization enthalpy at 298.15 K (kcal/mol): -1759.560963869
Atomization free energy at 298.15 K (kcal/mol): -1616.1688822791