Molecule SMILES: CC1CN2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.34405, 1.5422, 1.31389
Dipole moment mu (Debye): 0.429
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1035.444
Zero-point vibrational energy (Hartree): 0.172934
Internal energy at 0 K (Hartree): -403.108223
Internal energy at 298.15 K (Hartree): -403.100865
Enthalpy at 298.15 K (Hartree): -403.099921
Free energy at 298.15 K (Hartree): -403.139673
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1900.960704384
Atomization energy at 298.15 K (kcal/mol): -1914.1189406051
Atomization enthalpy at 298.15 K (kcal/mol): -1925.380844628
Atomization free energy at 298.15 K (kcal/mol): -1764.4473764521