Molecule SMILES: C1C2C3N=COC1C23
Rotational constants A, B, C (GHz): 3.65631, 2.82483, 2.13285
Dipole moment mu (Debye): 2.1381
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 672.1438
Zero-point vibrational energy (Hartree): 0.122493
Internal energy at 0 K (Hartree): -362.642142
Internal energy at 298.15 K (Hartree): -362.636735
Enthalpy at 298.15 K (Hartree): -362.63579
Free energy at 298.15 K (Hartree): -362.671322
Heat capacity at 298.15 K (cal/mol K): 22.453
Atomization energy at 0 K (kcal/mol): -1513.023972931
Atomization energy at 298.15 K (kcal/mol): -1522.963087982
Atomization enthalpy at 298.15 K (kcal/mol): -1531.26001198
Atomization free energy at 298.15 K (kcal/mol): -1410.955241518