Molecule SMILES: O=C1CC2CC1C21CO1
Rotational constants A, B, C (GHz): 2.96099, 1.55172, 1.38253
Dipole moment mu (Debye): 4.0314
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 982.632
Zero-point vibrational energy (Hartree): 0.136857
Internal energy at 0 K (Hartree): -421.808334
Internal energy at 298.15 K (Hartree): -421.80132
Enthalpy at 298.15 K (Hartree): -421.800376
Free energy at 298.15 K (Hartree): -421.839689
Heat capacity at 298.15 K (cal/mol K): 28.182
Atomization energy at 0 K (kcal/mol): -1725.3912162921
Atomization energy at 298.15 K (kcal/mol): -1736.0996573771
Atomization enthalpy at 298.15 K (kcal/mol): -1745.582573385
Atomization free energy at 298.15 K (kcal/mol): -1608.9268009101