Molecule SMILES: N=C1CC2=C(N1)OC=C2
Rotational constants A, B, C (GHz): 4.89563, 1.30668, 1.03971
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1076.7728
Zero-point vibrational energy (Hartree): 0.115306
Internal energy at 0 K (Hartree): -416.835088
Internal energy at 298.15 K (Hartree): -416.828196
Enthalpy at 298.15 K (Hartree): -416.827252
Free energy at 298.15 K (Hartree): -416.866315
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1581.647102153
Atomization energy at 298.15 K (kcal/mol): -1590.654366339
Atomization enthalpy at 298.15 K (kcal/mol): -1598.951290337
Atomization free energy at 298.15 K (kcal/mol): -1478.113137225