Molecule SMILES: CCC12CC=CC1CO2
Rotational constants A, B, C (GHz): 2.7299, 1.51136, 1.20461
Dipole moment mu (Debye): 1.4495
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1125.9152
Zero-point vibrational energy (Hartree): 0.183409
Internal energy at 0 K (Hartree): -387.093891
Internal energy at 298.15 K (Hartree): -387.08558
Enthalpy at 298.15 K (Hartree): -387.084635
Free energy at 298.15 K (Hartree): -387.126574
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -2040.57141674
Atomization energy at 298.15 K (kcal/mol): -2054.0208171371
Atomization enthalpy at 298.15 K (kcal/mol): -2065.875089656
Atomization free energy at 298.15 K (kcal/mol): -1898.4544334381