Molecule SMILES: CCC(O)C1CC1CO
Rotational constants A, B, C (GHz): 3.27783, 0.78542, 0.70783
Dipole moment mu (Debye): 0.9496
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1692.9545
Zero-point vibrational energy (Hartree): 0.20363
Internal energy at 0 K (Hartree): -425.407024
Internal energy at 298.15 K (Hartree): -425.396042
Enthalpy at 298.15 K (Hartree): -425.395098
Free energy at 298.15 K (Hartree): -425.443647
Heat capacity at 298.15 K (cal/mol K): 39.691
Atomization energy at 0 K (kcal/mol): -2100.04671976
Atomization energy at 298.15 K (kcal/mol): -2113.5965215971
Atomization enthalpy at 298.15 K (kcal/mol): -2126.637413635
Atomization free energy at 298.15 K (kcal/mol): -1946.775136474