Molecule SMILES: O=CC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.62548, 1.60135, 1.55499
Dipole moment mu (Debye): 2.5575
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 886.7945
Zero-point vibrational energy (Hartree): 0.15582
Internal energy at 0 K (Hartree): -347.804143
Internal energy at 298.15 K (Hartree): -347.797385
Enthalpy at 298.15 K (Hartree): -347.796441
Free energy at 298.15 K (Hartree): -347.835157
Heat capacity at 298.15 K (cal/mol K): 26.456
Atomization energy at 0 K (kcal/mol): -1762.94260987
Atomization energy at 298.15 K (kcal/mol): -1774.7002460031
Atomization enthalpy at 298.15 K (kcal/mol): -1784.776785525
Atomization free energy at 298.15 K (kcal/mol): -1642.276394224