Molecule SMILES: CC12OC1C1CCC=C21
Rotational constants A, B, C (GHz): 3.5827, 1.40634, 1.16977
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1104.1524
Zero-point vibrational energy (Hartree): 0.159585
Internal energy at 0 K (Hartree): -385.842769
Internal energy at 298.15 K (Hartree): -385.835061
Enthalpy at 298.15 K (Hartree): -385.834117
Free energy at 298.15 K (Hartree): -385.874619
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1883.332721556
Atomization energy at 298.15 K (kcal/mol): -1895.383404392
Atomization enthalpy at 298.15 K (kcal/mol): -1906.05231241
Atomization free energy at 298.15 K (kcal/mol): -1754.063985029