Molecule SMILES: c1cnc([nH]1)COC=O
Rotational constants A, B, C (GHz): 4.36529, 0.90594, 0.83957
Dipole moment mu (Debye): 2.0844
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1338.3112
Zero-point vibrational energy (Hartree): 0.113832
Internal energy at 0 K (Hartree): -454.000419
Internal energy at 298.15 K (Hartree): -453.992375
Enthalpy at 298.15 K (Hartree): -453.991431
Free energy at 298.15 K (Hartree): -454.0351
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1548.7179398691
Atomization energy at 298.15 K (kcal/mol): -1557.0016861781
Atomization enthalpy at 298.15 K (kcal/mol): -1565.298610176
Atomization free energy at 298.15 K (kcal/mol): -1447.095367355