Molecule SMILES: c1coc(c1O)OC=O
Rotational constants A, B, C (GHz): 3.26697, 1.1808, 0.90303
Dipole moment mu (Debye): 2.5702
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1191.439
Zero-point vibrational energy (Hartree): 0.088086
Internal energy at 0 K (Hartree): -493.73056
Internal energy at 298.15 K (Hartree): -493.72265
Enthalpy at 298.15 K (Hartree): -493.721706
Free energy at 298.15 K (Hartree): -493.763996
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1403.9208656281
Atomization energy at 298.15 K (kcal/mol): -1410.511592655
Atomization enthalpy at 298.15 K (kcal/mol): -1417.622524643
Atomization free energy at 298.15 K (kcal/mol): -1314.9921726751