Molecule SMILES: O=C1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.72803, 2.01455, 1.59597
Dipole moment mu (Debye): 4.4079
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 820.1159
Zero-point vibrational energy (Hartree): 0.132511
Internal energy at 0 K (Hartree): -383.77146
Internal energy at 298.15 K (Hartree): -383.764846
Enthalpy at 298.15 K (Hartree): -383.763902
Free energy at 298.15 K (Hartree): -383.802303
Heat capacity at 298.15 K (cal/mol K): 25.583
Atomization energy at 0 K (kcal/mol): -1606.100500374
Atomization energy at 298.15 K (kcal/mol): -1616.1707648061
Atomization enthalpy at 298.15 K (kcal/mol): -1625.061312318
Atomization free energy at 298.15 K (kcal/mol): -1498.441918789