Molecule SMILES: O=C1CC2(O1)C1CC2C1
Rotational constants A, B, C (GHz): 4.64468, 1.22235, 1.10111
Dipole moment mu (Debye): 4.2155
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1097.5976
Zero-point vibrational energy (Hartree): 0.137126
Internal energy at 0 K (Hartree): -421.805953
Internal energy at 298.15 K (Hartree): -421.799071
Enthalpy at 298.15 K (Hartree): -421.798127
Free energy at 298.15 K (Hartree): -421.837296
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1723.897117363
Atomization energy at 298.15 K (kcal/mol): -1734.688389636
Atomization enthalpy at 298.15 K (kcal/mol): -1744.171305644
Atomization free energy at 298.15 K (kcal/mol): -1607.425171873