Molecule SMILES: COCC1OC1CO
Rotational constants A, B, C (GHz): 5.48196, 0.87237, 0.82104
Dipole moment mu (Debye): 2.3134
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1410.5901
Zero-point vibrational energy (Hartree): 0.151479
Internal energy at 0 K (Hartree): -422.030429
Internal energy at 298.15 K (Hartree): -422.02116
Enthalpy at 298.15 K (Hartree): -422.020215
Free energy at 298.15 K (Hartree): -422.065552
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1631.5874059181
Atomization energy at 298.15 K (kcal/mol): -1641.7681119341
Atomization enthalpy at 298.15 K (kcal/mol): -1651.844023947
Atomization free energy at 298.15 K (kcal/mol): -1512.9875774091