Molecule SMILES: CC12CC3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.32023, 1.79443, 1.56575
Dipole moment mu (Debye): 1.8653
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 921.1095
Zero-point vibrational energy (Hartree): 0.161423
Internal energy at 0 K (Hartree): -385.852386
Internal energy at 298.15 K (Hartree): -385.845786
Enthalpy at 298.15 K (Hartree): -385.844842
Free energy at 298.15 K (Hartree): -385.882853
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1889.3674756091
Atomization energy at 298.15 K (kcal/mol): -1902.113438417
Atomization enthalpy at 298.15 K (kcal/mol): -1912.782346435
Atomization free energy at 298.15 K (kcal/mol): -1759.2308941351