Molecule SMILES: CC1N2CC1(C)C2C=O
Rotational constants A, B, C (GHz): 2.23873, 1.45362, 1.24866
Dipole moment mu (Debye): 3.6651
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1142.3877
Zero-point vibrational energy (Hartree): 0.169326
Internal energy at 0 K (Hartree): -403.079107
Internal energy at 298.15 K (Hartree): -403.070033
Enthalpy at 298.15 K (Hartree): -403.069089
Free energy at 298.15 K (Hartree): -403.112704
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -1882.6901523401
Atomization energy at 298.15 K (kcal/mol): -1894.7715831171
Atomization enthalpy at 298.15 K (kcal/mol): -1906.03348714
Atomization free energy at 298.15 K (kcal/mol): -1747.524086231