Molecule SMILES: OC1CC2C(OC12)C=O
Rotational constants A, B, C (GHz): 4.23286, 1.08987, 0.98151
Dipole moment mu (Debye): 4.8197
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1196.4435
Zero-point vibrational energy (Hartree): 0.134361
Internal energy at 0 K (Hartree): -458.919362
Internal energy at 298.15 K (Hartree): -458.911043
Enthalpy at 298.15 K (Hartree): -458.910098
Free energy at 298.15 K (Hartree): -458.953021
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1658.3864327811
Atomization energy at 298.15 K (kcal/mol): -1668.2753471121
Atomization enthalpy at 298.15 K (kcal/mol): -1677.7576356111
Atomization free energy at 298.15 K (kcal/mol): -1543.111774463