Molecule SMILES: CCC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.30371, 1.46861, 0.99122
Dipole moment mu (Debye): 1.9066
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1253.3005
Zero-point vibrational energy (Hartree): 0.182602
Internal energy at 0 K (Hartree): -387.088043
Internal energy at 298.15 K (Hartree): -387.079301
Enthalpy at 298.15 K (Hartree): -387.078356
Free energy at 298.15 K (Hartree): -387.121622
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -2036.9017441081
Atomization energy at 298.15 K (kcal/mol): -2050.0806881261
Atomization enthalpy at 298.15 K (kcal/mol): -2061.934960645
Atomization free energy at 298.15 K (kcal/mol): -1895.3470088701