Molecule SMILES: CC1C2C3C4C2C1C34O
Rotational constants A, B, C (GHz): 3.42658, 1.52799, 1.33943
Dipole moment mu (Debye): 1.3015
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1015.2502
Zero-point vibrational energy (Hartree): 0.159602
Internal energy at 0 K (Hartree): -385.812017
Internal energy at 298.15 K (Hartree): -385.804692
Enthalpy at 298.15 K (Hartree): -385.803748
Free energy at 298.15 K (Hartree): -385.843203
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1864.0355647881
Atomization energy at 298.15 K (kcal/mol): -1876.3265835711
Atomization enthalpy at 298.15 K (kcal/mol): -1886.995491589
Atomization free energy at 298.15 K (kcal/mol): -1734.3501622851