Molecule SMILES: CC1C2OCC2NC1=O
Rotational constants A, B, C (GHz): 2.62553, 1.70477, 1.22063
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1036.8645
Zero-point vibrational energy (Hartree): 0.149406
Internal energy at 0 K (Hartree): -439.116797
Internal energy at 298.15 K (Hartree): -439.108936
Enthalpy at 298.15 K (Hartree): -439.107992
Free energy at 298.15 K (Hartree): -439.149346
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1770.0077337011
Atomization energy at 298.15 K (kcal/mol): -1781.0725998981
Atomization enthalpy at 298.15 K (kcal/mol): -1791.148511911
Atomization free energy at 298.15 K (kcal/mol): -1647.29897626