Molecule SMILES: OC12CC=CC1OC2=O
Rotational constants A, B, C (GHz): 2.61757, 1.71346, 1.43159
Dipole moment mu (Debye): 3.162
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 938.2906
Zero-point vibrational energy (Hartree): 0.112741
Internal energy at 0 K (Hartree): -457.792681
Internal energy at 298.15 K (Hartree): -457.785122
Enthalpy at 298.15 K (Hartree): -457.784177
Free energy at 298.15 K (Hartree): -457.82492
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1579.2355850661
Atomization energy at 298.15 K (kcal/mol): -1587.824300749
Atomization enthalpy at 298.15 K (kcal/mol): -1596.120597238
Atomization free energy at 298.15 K (kcal/mol): -1476.4408257401