Molecule SMILES: CCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.84315, 2.02041, 1.68088
Dipole moment mu (Debye): 2.0074
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 814.1813
Zero-point vibrational energy (Hartree): 0.146075
Internal energy at 0 K (Hartree): -346.834502
Internal energy at 298.15 K (Hartree): -346.826296
Enthalpy at 298.15 K (Hartree): -346.825352
Free energy at 298.15 K (Hartree): -346.866448
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1549.165353786
Atomization energy at 298.15 K (kcal/mol): -1559.124549125
Atomization enthalpy at 298.15 K (kcal/mol): -1568.608720151
Atomization free energy at 298.15 K (kcal/mol): -1437.955071261