Molecule SMILES: OC1(CC1)C1OCC1=O
Rotational constants A, B, C (GHz): 2.89379, 1.31628, 1.13971
Dipole moment mu (Debye): 0.9807
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1118.4736
Zero-point vibrational energy (Hartree): 0.133686
Internal energy at 0 K (Hartree): -458.934276
Internal energy at 298.15 K (Hartree): -458.925727
Enthalpy at 298.15 K (Hartree): -458.924783
Free energy at 298.15 K (Hartree): -458.967974
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1667.7451020071
Atomization energy at 298.15 K (kcal/mol): -1677.4896892681
Atomization enthalpy at 298.15 K (kcal/mol): -1686.972605276
Atomization free energy at 298.15 K (kcal/mol): -1552.4949165401