Molecule SMILES: COC1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 4.57408, 0.97324, 0.83314
Dipole moment mu (Debye): 3.9417
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1357.1249
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -439.115916
Internal energy at 298.15 K (Hartree): -439.107309
Enthalpy at 298.15 K (Hartree): -439.106365
Free energy at 298.15 K (Hartree): -439.149519
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1769.4548982721
Atomization energy at 298.15 K (kcal/mol): -1780.0516427551
Atomization enthalpy at 298.15 K (kcal/mol): -1790.127554768
Atomization free energy at 298.15 K (kcal/mol): -1647.407535317