Molecule SMILES: OCC1(CC1)C(O)C=O
Rotational constants A, B, C (GHz): 1.99295, 1.48071, 1.36768
Dipole moment mu (Debye): 2.0949
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1094.9845
Zero-point vibrational energy (Hartree): 0.157895
Internal energy at 0 K (Hartree): -460.14633
Internal energy at 298.15 K (Hartree): -460.13709
Enthalpy at 298.15 K (Hartree): -460.136146
Free energy at 298.15 K (Hartree): -460.180269
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1800.4682755791
Atomization energy at 298.15 K (kcal/mol): -1811.5563596091
Atomization enthalpy at 298.15 K (kcal/mol): -1822.225267627
Atomization free energy at 298.15 K (kcal/mol): -1671.998358009