Molecule SMILES: CCC1C(O)C1C1CC1
Rotational constants A, B, C (GHz): 2.64987, 1.01554, 0.85545
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1484.5973
Zero-point vibrational energy (Hartree): 0.204762
Internal energy at 0 K (Hartree): -388.259673
Internal energy at 298.15 K (Hartree): -388.249556
Enthalpy at 298.15 K (Hartree): -388.248612
Free energy at 298.15 K (Hartree): -388.295412
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -2144.2584938641
Atomization energy at 298.15 K (kcal/mol): -2158.351718495
Atomization enthalpy at 298.15 K (kcal/mol): -2171.392610533
Atomization free energy at 298.15 K (kcal/mol): -1990.688216294