Molecule SMILES: C1CC2=CCC3OC3C12
Rotational constants A, B, C (GHz): 2.9966, 1.70625, 1.25887
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1026.3644
Zero-point vibrational energy (Hartree): 0.161618
Internal energy at 0 K (Hartree): -385.873063
Internal energy at 298.15 K (Hartree): -385.865979
Enthalpy at 298.15 K (Hartree): -385.865035
Free energy at 298.15 K (Hartree): -385.904352
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1902.3424792021
Atomization energy at 298.15 K (kcal/mol): -1914.7847276541
Atomization enthalpy at 298.15 K (kcal/mol): -1925.453635672
Atomization free energy at 298.15 K (kcal/mol): -1772.7217101261