Molecule SMILES: O=CC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.06096, 1.8324, 1.51561
Dipole moment mu (Debye): 3.2701
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 852.0211
Zero-point vibrational energy (Hartree): 0.130462
Internal energy at 0 K (Hartree): -346.547035
Internal energy at 298.15 K (Hartree): -346.54035
Enthalpy at 298.15 K (Hartree): -346.539406
Free energy at 298.15 K (Hartree): -346.577742
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1601.947645812
Atomization energy at 298.15 K (kcal/mol): -1611.973984614
Atomization enthalpy at 298.15 K (kcal/mol): -1620.864532126
Atomization free energy at 298.15 K (kcal/mol): -1494.459746675