Molecule SMILES: CN1CC1C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.11839, 1.38117, 1.16745
Dipole moment mu (Debye): 1.9368
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1215.3492
Zero-point vibrational energy (Hartree): 0.190959
Internal energy at 0 K (Hartree): -404.323733
Internal energy at 298.15 K (Hartree): -404.313316
Enthalpy at 298.15 K (Hartree): -404.312372
Free energy at 298.15 K (Hartree): -404.35892
Heat capacity at 298.15 K (cal/mol K): 38.376
Atomization energy at 0 K (kcal/mol): -2035.85254906
Atomization energy at 298.15 K (kcal/mol): -2048.868340738
Atomization enthalpy at 298.15 K (kcal/mol): -2061.316236771
Atomization free energy at 298.15 K (kcal/mol): -1888.313260489