Molecule SMILES: O=CC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.03951, 1.59316, 1.48534
Dipole moment mu (Debye): 2.7729
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 953.1231
Zero-point vibrational energy (Hartree): 0.148979
Internal energy at 0 K (Hartree): -401.887292
Internal energy at 298.15 K (Hartree): -401.880191
Enthalpy at 298.15 K (Hartree): -401.879247
Free energy at 298.15 K (Hartree): -401.919159
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1762.6671334191
Atomization energy at 298.15 K (kcal/mol): -1774.2095339651
Atomization enthalpy at 298.15 K (kcal/mol): -1784.285445978
Atomization free energy at 298.15 K (kcal/mol): -1639.786438512