Molecule SMILES: COCC1(CO)OC1C
Rotational constants A, B, C (GHz): 1.96327, 1.24759, 0.94934
Dipole moment mu (Debye): 2.845
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1364.2524
Zero-point vibrational energy (Hartree): 0.179697
Internal energy at 0 K (Hartree): -461.329072
Internal energy at 298.15 K (Hartree): -461.318537
Enthalpy at 298.15 K (Hartree): -461.317593
Free energy at 298.15 K (Hartree): -461.365118
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -1914.7979053431
Atomization energy at 298.15 K (kcal/mol): -1926.8504707061
Atomization enthalpy at 298.15 K (kcal/mol): -1938.7053707341
Atomization free energy at 298.15 K (kcal/mol): -1774.279187464