Molecule SMILES: COC1CNC=C1C=O
Rotational constants A, B, C (GHz): 2.18115, 1.58592, 0.97904
Dipole moment mu (Debye): 4.9734
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1194.8679
Zero-point vibrational energy (Hartree): 0.147348
Internal energy at 0 K (Hartree): -439.097443
Internal energy at 298.15 K (Hartree): -439.088282
Enthalpy at 298.15 K (Hartree): -439.087338
Free energy at 298.15 K (Hartree): -439.132207
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1757.862924515
Atomization energy at 298.15 K (kcal/mol): -1768.112029012
Atomization enthalpy at 298.15 K (kcal/mol): -1778.187941025
Atomization free energy at 298.15 K (kcal/mol): -1636.544099509