Molecule SMILES: COCC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.14995, 1.03604, 0.90625
Dipole moment mu (Debye): 0.9004
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1342.7176
Zero-point vibrational energy (Hartree): 0.157808
Internal energy at 0 K (Hartree): -460.101958
Internal energy at 298.15 K (Hartree): -460.092912
Enthalpy at 298.15 K (Hartree): -460.091967
Free energy at 298.15 K (Hartree): -460.136523
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1772.6244462311
Atomization energy at 298.15 K (kcal/mol): -1783.834267007
Atomization enthalpy at 298.15 K (kcal/mol): -1794.502547516
Atomization free energy at 298.15 K (kcal/mol): -1644.5473492951