Molecule SMILES: COC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.30541, 2.04591, 1.45628
Dipole moment mu (Debye): 3.857
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 847.5663
Zero-point vibrational energy (Hartree): 0.105714
Internal energy at 0 K (Hartree): -419.651022
Internal energy at 298.15 K (Hartree): -419.643687
Enthalpy at 298.15 K (Hartree): -419.642742
Free energy at 298.15 K (Hartree): -419.683009
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1394.1913385831
Atomization energy at 298.15 K (kcal/mol): -1402.0314360291
Atomization enthalpy at 298.15 K (kcal/mol): -1409.735364022
Atomization free energy at 298.15 K (kcal/mol): -1300.365565394