Molecule SMILES: CCC12CC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.65544, 1.39878, 1.24001
Dipole moment mu (Debye): 1.4106
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1139.1353
Zero-point vibrational energy (Hartree): 0.183024
Internal energy at 0 K (Hartree): -387.064895
Internal energy at 298.15 K (Hartree): -387.056492
Enthalpy at 298.15 K (Hartree): -387.055548
Free energy at 298.15 K (Hartree): -387.097666
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -2022.376165776
Atomization energy at 298.15 K (kcal/mol): -2035.7678353451
Atomization enthalpy at 298.15 K (kcal/mol): -2047.622735373
Atomization free energy at 298.15 K (kcal/mol): -1880.3144032661