Molecule SMILES: O=C1C2CCC1C21CO1
Rotational constants A, B, C (GHz): 2.69416, 1.69458, 1.36886
Dipole moment mu (Debye): 1.2711
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 975.803
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -421.800959
Internal energy at 298.15 K (Hartree): -421.793788
Enthalpy at 298.15 K (Hartree): -421.792844
Free energy at 298.15 K (Hartree): -421.832481
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1720.763337417
Atomization energy at 298.15 K (kcal/mol): -1731.3732595891
Atomization enthalpy at 298.15 K (kcal/mol): -1740.856175597
Atomization free energy at 298.15 K (kcal/mol): -1604.403716038