Molecule SMILES: C1C2CCC3OC12C=C3
Rotational constants A, B, C (GHz): 2.54102, 2.23303, 1.57632
Dipole moment mu (Debye): 1.4523
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 907.1597
Zero-point vibrational energy (Hartree): 0.162221
Internal energy at 0 K (Hartree): -385.863915
Internal energy at 298.15 K (Hartree): -385.857302
Enthalpy at 298.15 K (Hartree): -385.856357
Free energy at 298.15 K (Hartree): -385.894321
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1896.6020268701
Atomization energy at 298.15 K (kcal/mol): -1909.3398320611
Atomization enthalpy at 298.15 K (kcal/mol): -1920.00811257
Atomization free energy at 298.15 K (kcal/mol): -1766.4271673471