Molecule SMILES: COCC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.88344, 1.09216, 0.98575
Dipole moment mu (Debye): 2.306
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1314.5265
Zero-point vibrational energy (Hartree): 0.182305
Internal energy at 0 K (Hartree): -461.332706
Internal energy at 298.15 K (Hartree): -461.323314
Enthalpy at 298.15 K (Hartree): -461.32237
Free energy at 298.15 K (Hartree): -461.366978
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1917.0782730491
Atomization energy at 298.15 K (kcal/mol): -1929.8480811991
Atomization enthalpy at 298.15 K (kcal/mol): -1941.702981227
Atomization free energy at 298.15 K (kcal/mol): -1775.4463542041