Molecule SMILES: COC1CCC1OC=O
Rotational constants A, B, C (GHz): 2.10004, 1.36617, 0.91656
Dipole moment mu (Debye): 4.9235
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1298.3118
Zero-point vibrational energy (Hartree): 0.157418
Internal energy at 0 K (Hartree): -460.159629
Internal energy at 298.15 K (Hartree): -460.150219
Enthalpy at 298.15 K (Hartree): -460.149275
Free energy at 298.15 K (Hartree): -460.194652
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1808.8135177701
Atomization energy at 298.15 K (kcal/mol): -1819.7949252701
Atomization enthalpy at 298.15 K (kcal/mol): -1830.463833288
Atomization free energy at 298.15 K (kcal/mol): -1681.0238199561