Molecule SMILES: CC1CC=C2CCC12O
Rotational constants A, B, C (GHz): 2.25067, 1.62837, 1.46378
Dipole moment mu (Debye): 1.3496
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1062.6364
Zero-point vibrational energy (Hartree): 0.182563
Internal energy at 0 K (Hartree): -387.074698
Internal energy at 298.15 K (Hartree): -387.066065
Enthalpy at 298.15 K (Hartree): -387.06512
Free energy at 298.15 K (Hartree): -387.107396
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -2028.5276365031
Atomization energy at 298.15 K (kcal/mol): -2041.7749790021
Atomization enthalpy at 298.15 K (kcal/mol): -2053.629251521
Atomization free energy at 298.15 K (kcal/mol): -1886.4200658361