Molecule SMILES: O=CCC12CC1OC2
Rotational constants A, B, C (GHz): 5.11971, 1.22658, 1.11512
Dipole moment mu (Debye): 2.1121
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1049.8965
Zero-point vibrational energy (Hartree): 0.129041
Internal energy at 0 K (Hartree): -383.698113
Internal energy at 298.15 K (Hartree): -383.690542
Enthalpy at 298.15 K (Hartree): -383.689598
Free energy at 298.15 K (Hartree): -383.731013
Heat capacity at 298.15 K (cal/mol K): 27.305
Atomization energy at 0 K (kcal/mol): -1560.074597751
Atomization energy at 298.15 K (kcal/mol): -1569.5443360701
Atomization enthalpy at 298.15 K (kcal/mol): -1578.434883582
Atomization free energy at 298.15 K (kcal/mol): -1453.706802179