Molecule SMILES: OCC1(O)CC1CC=O
Rotational constants A, B, C (GHz): 3.07995, 0.85492, 0.75891
Dipole moment mu (Debye): 1.8622
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1503.9919
Zero-point vibrational energy (Hartree): 0.156267
Internal energy at 0 K (Hartree): -460.146007
Internal energy at 298.15 K (Hartree): -460.13608
Enthalpy at 298.15 K (Hartree): -460.135135
Free energy at 298.15 K (Hartree): -460.181956
Heat capacity at 298.15 K (cal/mol K): 35.745
Atomization energy at 0 K (kcal/mol): -1800.2655901721
Atomization energy at 298.15 K (kcal/mol): -1810.922575519
Atomization enthalpy at 298.15 K (kcal/mol): -1821.590856028
Atomization free energy at 298.15 K (kcal/mol): -1673.0569656921