Molecule SMILES: O=CC1C2CC1C2(C)C
Rotational constants A, B, C (GHz): 3.67398, 1.14335, 1.00462
Dipole moment mu (Debye): 2.7405
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1252.0802
Zero-point vibrational energy (Hartree): 0.181219
Internal energy at 0 K (Hartree): -387.043307
Internal energy at 298.15 K (Hartree): -387.034263
Enthalpy at 298.15 K (Hartree): -387.033319
Free energy at 298.15 K (Hartree): -387.076996
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -2008.8295014841
Atomization energy at 298.15 K (kcal/mol): -2021.818937784
Atomization enthalpy at 298.15 K (kcal/mol): -2033.673837812
Atomization free energy at 298.15 K (kcal/mol): -1867.3437922361