Molecule SMILES: OCC12CC1C=CC2=O
Rotational constants A, B, C (GHz): 2.75261, 1.6402, 1.17694
Dipole moment mu (Debye): 4.1534
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1039.6353
Zero-point vibrational energy (Hartree): 0.137121
Internal energy at 0 K (Hartree): -421.842765
Internal energy at 298.15 K (Hartree): -421.835101
Enthalpy at 298.15 K (Hartree): -421.834157
Free energy at 298.15 K (Hartree): -421.874843
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1746.9969786711
Atomization energy at 298.15 K (kcal/mol): -1757.297538906
Atomization enthalpy at 298.15 K (kcal/mol): -1766.780454914
Atomization free energy at 298.15 K (kcal/mol): -1630.986252296