Molecule SMILES: O=C1CC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.11088, 1.40822, 1.27863
Dipole moment mu (Debye): 4.0746
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 997.3177
Zero-point vibrational energy (Hartree): 0.138148
Internal energy at 0 K (Hartree): -421.79647
Internal energy at 298.15 K (Hartree): -421.790052
Enthalpy at 298.15 K (Hartree): -421.789108
Free energy at 298.15 K (Hartree): -421.827157
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1717.9464495161
Atomization energy at 298.15 K (kcal/mol): -1729.0288859651
Atomization enthalpy at 298.15 K (kcal/mol): -1738.511801973
Atomization free energy at 298.15 K (kcal/mol): -1601.062858122