Molecule SMILES: CC1(O)CCC1CO
Rotational constants A, B, C (GHz): 3.06609, 1.43768, 1.2696
Dipole moment mu (Debye): 2.1735
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1062.25
Zero-point vibrational energy (Hartree): 0.175339
Internal energy at 0 K (Hartree): -386.12639
Internal energy at 298.15 K (Hartree): -386.117245
Enthalpy at 298.15 K (Hartree): -386.116301
Free energy at 298.15 K (Hartree): -386.159686
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1828.1370299161
Atomization energy at 298.15 K (kcal/mol): -1840.173280045
Atomization enthalpy at 298.15 K (kcal/mol): -1851.435811577
Atomization free energy at 298.15 K (kcal/mol): -1695.275804364