Molecule SMILES: C1C=CC2C3N=COC123
Rotational constants A, B, C (GHz): 4.17141, 1.59651, 1.32152
Dipole moment mu (Debye): 1.7144
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 938.1672
Zero-point vibrational energy (Hartree): 0.12718
Internal energy at 0 K (Hartree): -400.752722
Internal energy at 298.15 K (Hartree): -400.746489
Enthalpy at 298.15 K (Hartree): -400.745545
Free energy at 298.15 K (Hartree): -400.783043
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1678.565867203
Atomization energy at 298.15 K (kcal/mol): -1688.8758400731
Atomization enthalpy at 298.15 K (kcal/mol): -1697.765760076
Atomization free energy at 298.15 K (kcal/mol): -1568.0860051541