Molecule SMILES: CCC1(CO)CCC1O
Rotational constants A, B, C (GHz): 2.00758, 1.3103, 1.15656
Dipole moment mu (Debye): 2.0836
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1254.1929
Zero-point vibrational energy (Hartree): 0.204331
Internal energy at 0 K (Hartree): -425.408663
Internal energy at 298.15 K (Hartree): -425.398277
Enthalpy at 298.15 K (Hartree): -425.397332
Free energy at 298.15 K (Hartree): -425.443394
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -2101.0752070111
Atomization energy at 298.15 K (kcal/mol): -2114.999004212
Atomization enthalpy at 298.15 K (kcal/mol): -2128.039268741
Atomization free energy at 298.15 K (kcal/mol): -1946.616376697