Molecule SMILES: O=C1CC2CC1C21CC1
Rotational constants A, B, C (GHz): 2.89742, 1.51788, 1.35296
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1029.8684
Zero-point vibrational energy (Hartree): 0.160717
Internal energy at 0 K (Hartree): -385.882626
Internal energy at 298.15 K (Hartree): -385.87533
Enthalpy at 298.15 K (Hartree): -385.874386
Free energy at 298.15 K (Hartree): -385.914165
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1908.3433477691
Atomization energy at 298.15 K (kcal/mol): -1920.6525643131
Atomization enthalpy at 298.15 K (kcal/mol): -1931.321472331
Atomization free energy at 298.15 K (kcal/mol): -1778.8794559431