Molecule SMILES: CC1(CCC1O)OC=O
Rotational constants A, B, C (GHz): 2.99246, 1.02752, 0.95985
Dipole moment mu (Debye): 2.9879
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1299.4043
Zero-point vibrational energy (Hartree): 0.15674
Internal energy at 0 K (Hartree): -460.17711
Internal energy at 298.15 K (Hartree): -460.167598
Enthalpy at 298.15 K (Hartree): -460.166654
Free energy at 298.15 K (Hartree): -460.211409
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1819.7830025991
Atomization energy at 298.15 K (kcal/mol): -1830.7004041811
Atomization enthalpy at 298.15 K (kcal/mol): -1841.3693121991
Atomization free energy at 298.15 K (kcal/mol): -1691.5389882691