Molecule SMILES: NC1=C(NC=C1)C1CO1
Rotational constants A, B, C (GHz): 2.99524, 1.3301, 0.9809
Dipole moment mu (Debye): 0.3358
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1183.3915
Zero-point vibrational energy (Hartree): 0.137401
Internal energy at 0 K (Hartree): -418.011281
Internal energy at 298.15 K (Hartree): -418.002945
Enthalpy at 298.15 K (Hartree): -418.002
Free energy at 298.15 K (Hartree): -418.044498
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1691.867175476
Atomization energy at 298.15 K (kcal/mol): -1701.745422154
Atomization enthalpy at 298.15 K (kcal/mol): -1711.227710653
Atomization free energy at 298.15 K (kcal/mol): -1576.210991686