Molecule SMILES: CCC12CC1OC2C=O
Rotational constants A, B, C (GHz): 1.84277, 1.79462, 1.08386
Dipole moment mu (Debye): 2.4935
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1162.9307
Zero-point vibrational energy (Hartree): 0.157
Internal energy at 0 K (Hartree): -422.991253
Internal energy at 298.15 K (Hartree): -422.982224
Enthalpy at 298.15 K (Hartree): -422.98128
Free energy at 298.15 K (Hartree): -423.025524
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1839.831915149
Atomization energy at 298.15 K (kcal/mol): -1851.053031087
Atomization enthalpy at 298.15 K (kcal/mol): -1861.7219391051
Atomization free energy at 298.15 K (kcal/mol): -1711.8263542391