Molecule SMILES: CC12N=COC1C1NC21
Rotational constants A, B, C (GHz): 2.35236, 2.23879, 1.63129
Dipole moment mu (Debye): 2.9073
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 887.2233
Zero-point vibrational energy (Hartree): 0.137557
Internal energy at 0 K (Hartree): -417.971327
Internal energy at 298.15 K (Hartree): -417.964333
Enthalpy at 298.15 K (Hartree): -417.963389
Free energy at 298.15 K (Hartree): -418.002306
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1666.79568089
Atomization energy at 298.15 K (kcal/mol): -1677.516044646
Atomization enthalpy at 298.15 K (kcal/mol): -1686.998960654
Atomization free energy at 298.15 K (kcal/mol): -1549.735131958