Molecule SMILES: CC1C2CC2C1CO
Rotational constants A, B, C (GHz): 3.18968, 1.71772, 1.35671
Dipole moment mu (Debye): 1.1172
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 982.9183
Zero-point vibrational energy (Hartree): 0.177215
Internal energy at 0 K (Hartree): -348.969269
Internal energy at 298.15 K (Hartree): -348.960969
Enthalpy at 298.15 K (Hartree): -348.960025
Free energy at 298.15 K (Hartree): -349.001642
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1866.21804109
Atomization energy at 298.15 K (kcal/mol): -1878.785163833
Atomization enthalpy at 298.15 K (kcal/mol): -1890.047695365
Atomization free energy at 298.15 K (kcal/mol): -1733.0336484031