Molecule SMILES: CC1=C(CO)CC2OC12
Rotational constants A, B, C (GHz): 2.39951, 1.40251, 1.02935
Dipole moment mu (Debye): 2.0333
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1203.2963
Zero-point vibrational energy (Hartree): 0.158679
Internal energy at 0 K (Hartree): -423.015054
Internal energy at 298.15 K (Hartree): -423.006257
Enthalpy at 298.15 K (Hartree): -423.005312
Free energy at 298.15 K (Hartree): -423.048692
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1854.7672568581
Atomization energy at 298.15 K (kcal/mol): -1866.133954884
Atomization enthalpy at 298.15 K (kcal/mol): -1876.8022353931
Atomization free energy at 298.15 K (kcal/mol): -1726.364482751