Molecule SMILES: O=C1C2CC1CC2
Rotational constants A, B, C (GHz): 4.44057, 2.68682, 2.66481
Dipole moment mu (Debye): 2.9028
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 609.9685
Zero-point vibrational energy (Hartree): 0.127602
Internal energy at 0 K (Hartree): -308.524858
Internal energy at 298.15 K (Hartree): -308.519316
Enthalpy at 298.15 K (Hartree): -308.518372
Free energy at 298.15 K (Hartree): -308.553994
Heat capacity at 298.15 K (cal/mol K): 21.959
Atomization energy at 0 K (kcal/mol): -1491.879429667
Atomization energy at 298.15 K (kcal/mol): -1501.733831003
Atomization enthalpy at 298.15 K (kcal/mol): -1510.032010019
Atomization free energy at 298.15 K (kcal/mol): -1392.532832296