Molecule SMILES: CC12N=COC3C1NC23
Rotational constants A, B, C (GHz): 2.86172, 2.11217, 1.42058
Dipole moment mu (Debye): 1.9531
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 905.9887
Zero-point vibrational energy (Hartree): 0.138384
Internal energy at 0 K (Hartree): -417.954183
Internal energy at 298.15 K (Hartree): -417.947522
Enthalpy at 298.15 K (Hartree): -417.946578
Free energy at 298.15 K (Hartree): -417.984823
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1656.037666594
Atomization energy at 298.15 K (kcal/mol): -1666.966990847
Atomization enthalpy at 298.15 K (kcal/mol): -1676.449906855
Atomization free energy at 298.15 K (kcal/mol): -1538.764392111