Molecule SMILES: CC1C2N1CC21CC1O
Rotational constants A, B, C (GHz): 3.43434, 1.0807, 0.99634
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1287.3573
Zero-point vibrational energy (Hartree): 0.169986
Internal energy at 0 K (Hartree): -403.081087
Internal energy at 298.15 K (Hartree): -403.072334
Enthalpy at 298.15 K (Hartree): -403.07139
Free energy at 298.15 K (Hartree): -403.114201
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1883.9326201601
Atomization energy at 298.15 K (kcal/mol): -1896.2154813261
Atomization enthalpy at 298.15 K (kcal/mol): -1907.477385349
Atomization free energy at 298.15 K (kcal/mol): -1748.463467204