Molecule SMILES: C1NC23COC12C=CC3
Rotational constants A, B, C (GHz): 2.50687, 1.91852, 1.83055
Dipole moment mu (Debye): 2.6597
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 888.2635
Zero-point vibrational energy (Hartree): 0.149903
Internal energy at 0 K (Hartree): -401.894055
Internal energy at 298.15 K (Hartree): -401.887187
Enthalpy at 298.15 K (Hartree): -401.886242
Free energy at 298.15 K (Hartree): -401.924983
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1766.910976786
Atomization energy at 298.15 K (kcal/mol): -1778.599586929
Atomization enthalpy at 298.15 K (kcal/mol): -1788.674871433
Atomization free energy at 298.15 K (kcal/mol): -1643.441050928