Molecule SMILES: CC1OC1C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.46055, 1.17016, 1.12792
Dipole moment mu (Debye): 2.0056
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1220.1406
Zero-point vibrational energy (Hartree): 0.155116
Internal energy at 0 K (Hartree): -460.146824
Internal energy at 298.15 K (Hartree): -460.136817
Enthalpy at 298.15 K (Hartree): -460.135873
Free energy at 298.15 K (Hartree): -460.182119
Heat capacity at 298.15 K (cal/mol K): 36.376
Atomization energy at 0 K (kcal/mol): -1800.7782650251
Atomization energy at 298.15 K (kcal/mol): -1811.3850496521
Atomization enthalpy at 298.15 K (kcal/mol): -1822.0539576701
Atomization free energy at 298.15 K (kcal/mol): -1673.159249659