Molecule SMILES: O=CC1C2CN1C21CC1
Rotational constants A, B, C (GHz): 4.67315, 1.13466, 1.0586
Dipole moment mu (Debye): 3.5478
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1160.8964
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -401.847121
Internal energy at 298.15 K (Hartree): -401.839407
Enthalpy at 298.15 K (Hartree): -401.838463
Free energy at 298.15 K (Hartree): -401.879315
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1737.4594693801
Atomization energy at 298.15 K (kcal/mol): -1748.6172069091
Atomization enthalpy at 298.15 K (kcal/mol): -1758.693118922
Atomization free energy at 298.15 K (kcal/mol): -1614.7839699161