Molecule SMILES: COCC1(CO)CC1O
Rotational constants A, B, C (GHz): 2.00782, 1.2514, 0.88338
Dipole moment mu (Debye): 2.4671
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1380.8674
Zero-point vibrational energy (Hartree): 0.180402
Internal energy at 0 K (Hartree): -461.324852
Internal energy at 298.15 K (Hartree): -461.314497
Enthalpy at 298.15 K (Hartree): -461.313553
Free energy at 298.15 K (Hartree): -461.360329
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -1912.1498173631
Atomization energy at 298.15 K (kcal/mol): -1924.315334346
Atomization enthalpy at 298.15 K (kcal/mol): -1936.170234374
Atomization free energy at 298.15 K (kcal/mol): -1771.2740468631