Molecule SMILES: OC1(COC1=N)C1CO1
Rotational constants A, B, C (GHz): 2.65718, 1.35836, 1.29279
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1053.2674
Zero-point vibrational energy (Hartree): 0.122882
Internal energy at 0 K (Hartree): -474.982313
Internal energy at 298.15 K (Hartree): -474.973757
Enthalpy at 298.15 K (Hartree): -474.972813
Free energy at 298.15 K (Hartree): -475.015923
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1549.284580496
Atomization energy at 298.15 K (kcal/mol): -1558.135594941
Atomization enthalpy at 298.15 K (kcal/mol): -1567.025514944
Atomization free energy at 298.15 K (kcal/mol): -1440.356548204