Molecule SMILES: CC1(O)C2CCC=CC12
Rotational constants A, B, C (GHz): 2.97979, 1.29466, 1.18828
Dipole moment mu (Debye): 1.1057
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1155.5218
Zero-point vibrational energy (Hartree): 0.183331
Internal energy at 0 K (Hartree): -387.092574
Internal energy at 298.15 K (Hartree): -387.083999
Enthalpy at 298.15 K (Hartree): -387.083055
Free energy at 298.15 K (Hartree): -387.12516
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -2039.7449873871
Atomization energy at 298.15 K (kcal/mol): -2053.028725408
Atomization enthalpy at 298.15 K (kcal/mol): -2064.883625436
Atomization free energy at 298.15 K (kcal/mol): -1897.567135712