Molecule SMILES: CC1C(=O)C2N3CC12C3
Rotational constants A, B, C (GHz): 2.87785, 1.57682, 1.25845
Dipole moment mu (Debye): 3.2656
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1038.0647
Zero-point vibrational energy (Hartree): 0.146949
Internal energy at 0 K (Hartree): -401.811404
Internal energy at 298.15 K (Hartree): -401.803669
Enthalpy at 298.15 K (Hartree): -401.802724
Free energy at 298.15 K (Hartree): -401.843497
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1715.046730427
Atomization energy at 298.15 K (kcal/mol): -1726.191290267
Atomization enthalpy at 298.15 K (kcal/mol): -1736.266574771
Atomization free energy at 298.15 K (kcal/mol): -1592.307852554