Molecule SMILES: CCC12CC1C=CC2O
Rotational constants A, B, C (GHz): 2.4993, 1.52975, 1.15913
Dipole moment mu (Debye): 1.5796
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1145.9024
Zero-point vibrational energy (Hartree): 0.182745
Internal energy at 0 K (Hartree): -387.088853
Internal energy at 298.15 K (Hartree): -387.080018
Enthalpy at 298.15 K (Hartree): -387.079074
Free energy at 298.15 K (Hartree): -387.121992
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -2037.410026398
Atomization energy at 298.15 K (kcal/mol): -2050.5306120791
Atomization enthalpy at 298.15 K (kcal/mol): -2062.385512107
Atomization free energy at 298.15 K (kcal/mol): -1895.5791872001