Molecule SMILES: C1OC1C1=CCC2CC12
Rotational constants A, B, C (GHz): 3.6473, 1.20355, 1.02631
Dipole moment mu (Debye): 1.7534
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1200.1641
Zero-point vibrational energy (Hartree): 0.160485
Internal energy at 0 K (Hartree): -385.865326
Internal energy at 298.15 K (Hartree): -385.857678
Enthalpy at 298.15 K (Hartree): -385.856733
Free energy at 298.15 K (Hartree): -385.897824
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1897.487442069
Atomization energy at 298.15 K (kcal/mol): -1909.575775445
Atomization enthalpy at 298.15 K (kcal/mol): -1920.244055954
Atomization free energy at 298.15 K (kcal/mol): -1768.6253313741