Molecule SMILES: OCC12COC1C2C=O
Rotational constants A, B, C (GHz): 2.04781, 1.42256, 1.00332
Dipole moment mu (Debye): 2.5186
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1196.7919
Zero-point vibrational energy (Hartree): 0.13436
Internal energy at 0 K (Hartree): -458.912512
Internal energy at 298.15 K (Hartree): -458.903835
Enthalpy at 298.15 K (Hartree): -458.902891
Free energy at 298.15 K (Hartree): -458.946504
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1654.0879961311
Atomization energy at 298.15 K (kcal/mol): -1663.7522622401
Atomization enthalpy at 298.15 K (kcal/mol): -1673.2351782481
Atomization free energy at 298.15 K (kcal/mol): -1539.02229831