Molecule SMILES: O=CC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.86458, 1.77408, 1.55182
Dipole moment mu (Debye): 2.9806
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 834.3482
Zero-point vibrational energy (Hartree): 0.131256
Internal energy at 0 K (Hartree): -346.565048
Internal energy at 298.15 K (Hartree): -346.558539
Enthalpy at 298.15 K (Hartree): -346.557595
Free energy at 298.15 K (Hartree): -346.595711
Heat capacity at 298.15 K (cal/mol K): 25.251
Atomization energy at 0 K (kcal/mol): -1613.250965429
Atomization energy at 298.15 K (kcal/mol): -1623.387745815
Atomization enthalpy at 298.15 K (kcal/mol): -1632.278293327
Atomization free energy at 298.15 K (kcal/mol): -1505.735455896