Molecule SMILES: CC12CCC1C=CC2O
Rotational constants A, B, C (GHz): 2.17017, 1.78572, 1.37974
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1056.8996
Zero-point vibrational energy (Hartree): 0.183143
Internal energy at 0 K (Hartree): -387.092606
Internal energy at 298.15 K (Hartree): -387.084104
Enthalpy at 298.15 K (Hartree): -387.08316
Free energy at 298.15 K (Hartree): -387.125258
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -2039.7650676751
Atomization energy at 298.15 K (kcal/mol): -2053.0946138531
Atomization enthalpy at 298.15 K (kcal/mol): -2064.949513881
Atomization free energy at 298.15 K (kcal/mol): -1897.628631594