Molecule SMILES: CCC1(O)CC1C(C)O
Rotational constants A, B, C (GHz): 2.71723, 1.01972, 0.86139
Dipole moment mu (Debye): 1.4564
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1468.0979
Zero-point vibrational energy (Hartree): 0.202852
Internal energy at 0 K (Hartree): -425.41534
Internal energy at 298.15 K (Hartree): -425.404503
Enthalpy at 298.15 K (Hartree): -425.403558
Free energy at 298.15 K (Hartree): -425.451091
Heat capacity at 298.15 K (cal/mol K): 40.627
Atomization energy at 0 K (kcal/mol): -2105.2650846041
Atomization energy at 298.15 K (kcal/mol): -2118.905875246
Atomization enthalpy at 298.15 K (kcal/mol): -2131.946139775
Atomization free energy at 298.15 K (kcal/mol): -1951.44631347