Molecule SMILES: NC1=C(C=CO1)C1CN1
Rotational constants A, B, C (GHz): 3.02049, 1.37119, 0.99632
Dipole moment mu (Debye): 2.1093
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1158.5416
Zero-point vibrational energy (Hartree): 0.137933
Internal energy at 0 K (Hartree): -418.000057
Internal energy at 298.15 K (Hartree): -417.991996
Enthalpy at 298.15 K (Hartree): -417.991052
Free energy at 298.15 K (Hartree): -418.03295
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1684.8240144601
Atomization energy at 298.15 K (kcal/mol): -1694.874826113
Atomization enthalpy at 298.15 K (kcal/mol): -1704.357742121
Atomization free energy at 298.15 K (kcal/mol): -1568.964517754