Molecule SMILES: CC1(C)OCC1(O)C=O
Rotational constants A, B, C (GHz): 2.15299, 1.55036, 1.35657
Dipole moment mu (Debye): 2.774
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1073.2687
Zero-point vibrational energy (Hartree): 0.154814
Internal energy at 0 K (Hartree): -460.15581
Internal energy at 298.15 K (Hartree): -460.145878
Enthalpy at 298.15 K (Hartree): -460.144934
Free energy at 298.15 K (Hartree): -460.190521
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -1806.4170608991
Atomization energy at 298.15 K (kcal/mol): -1817.070908701
Atomization enthalpy at 298.15 K (kcal/mol): -1827.739816719
Atomization free energy at 298.15 K (kcal/mol): -1678.4315802771