Molecule SMILES: N=C1CC2=C(NC=C2)O1
Rotational constants A, B, C (GHz): 4.87315, 1.32617, 1.04922
Dipole moment mu (Debye): 2.9563
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1070.0589
Zero-point vibrational energy (Hartree): 0.115478
Internal energy at 0 K (Hartree): -416.844984
Internal energy at 298.15 K (Hartree): -416.838072
Enthalpy at 298.15 K (Hartree): -416.837128
Free energy at 298.15 K (Hartree): -416.87625
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1587.856931217
Atomization energy at 298.15 K (kcal/mol): -1596.851645223
Atomization enthalpy at 298.15 K (kcal/mol): -1605.148569221
Atomization free energy at 298.15 K (kcal/mol): -1484.3474391401