Molecule SMILES: COC1C(=O)COC1=N
Rotational constants A, B, C (GHz): 2.19525, 1.71445, 1.00004
Dipole moment mu (Debye): 2.0704
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1139.6716
Zero-point vibrational energy (Hartree): 0.12291
Internal energy at 0 K (Hartree): -475.030337
Internal energy at 298.15 K (Hartree): -475.021718
Enthalpy at 298.15 K (Hartree): -475.020774
Free energy at 298.15 K (Hartree): -475.06442
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1579.4200727121
Atomization energy at 298.15 K (kcal/mol): -1588.23155409
Atomization enthalpy at 298.15 K (kcal/mol): -1597.121474093
Atomization free energy at 298.15 K (kcal/mol): -1470.788852177