Molecule SMILES: OC1C(C=O)C11CCC1
Rotational constants A, B, C (GHz): 2.54369, 1.18302, 1.00744
Dipole moment mu (Debye): 2.9752
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1254.4523
Zero-point vibrational energy (Hartree): 0.157873
Internal energy at 0 K (Hartree): -423.00467
Internal energy at 298.15 K (Hartree): -422.995701
Enthalpy at 298.15 K (Hartree): -422.994757
Free energy at 298.15 K (Hartree): -423.038676
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1848.251203402
Atomization energy at 298.15 K (kcal/mol): -1859.5099698801
Atomization enthalpy at 298.15 K (kcal/mol): -1870.178877898
Atomization free energy at 298.15 K (kcal/mol): -1720.0793526071