Molecule SMILES: CC1C2CN3C2C3C1O
Rotational constants A, B, C (GHz): 2.62245, 1.81151, 1.47137
Dipole moment mu (Debye): 3.0925
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 978.2562
Zero-point vibrational energy (Hartree): 0.172896
Internal energy at 0 K (Hartree): -403.105632
Internal energy at 298.15 K (Hartree): -403.097954
Enthalpy at 298.15 K (Hartree): -403.09701
Free energy at 298.15 K (Hartree): -403.137246
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1899.3348285651
Atomization energy at 298.15 K (kcal/mol): -1912.2922619061
Atomization enthalpy at 298.15 K (kcal/mol): -1923.554165929
Atomization free energy at 298.15 K (kcal/mol): -1762.924412109