Molecule SMILES: O=CC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 2.92483, 1.58186, 1.46657
Dipole moment mu (Debye): 2.6435
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 980.8878
Zero-point vibrational energy (Hartree): 0.160581
Internal energy at 0 K (Hartree): -385.856435
Internal energy at 298.15 K (Hartree): -385.849179
Enthalpy at 298.15 K (Hartree): -385.848235
Free energy at 298.15 K (Hartree): -385.888424
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1891.90825955
Atomization energy at 298.15 K (kcal/mol): -1904.2425764541
Atomization enthalpy at 298.15 K (kcal/mol): -1914.911484472
Atomization free energy at 298.15 K (kcal/mol): -1762.7267467741