Molecule SMILES: c1coc2c1[nH]c(=O)[nH]2
Rotational constants A, B, C (GHz): 5.27642, 1.33192, 1.06499
Dipole moment mu (Debye): 3.0342
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1018.2881
Zero-point vibrational energy (Hartree): 0.091985
Internal energy at 0 K (Hartree): -452.797605
Internal energy at 298.15 K (Hartree): -452.790833
Enthalpy at 298.15 K (Hartree): -452.789889
Free energy at 298.15 K (Hartree): -452.828739
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1421.792949457
Atomization energy at 298.15 K (kcal/mol): -1429.097781726
Atomization enthalpy at 298.15 K (kcal/mol): -1436.208713714
Atomization free energy at 298.15 K (kcal/mol): -1331.315564292