Molecule SMILES: CC1=CC(=NN1)C1CO1
Rotational constants A, B, C (GHz): 5.68044, 0.92651, 0.84406
Dipole moment mu (Debye): 3.7383
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1368.402
Zero-point vibrational energy (Hartree): 0.136873
Internal energy at 0 K (Hartree): -418.010414
Internal energy at 298.15 K (Hartree): -418.001978
Enthalpy at 298.15 K (Hartree): -418.001034
Free energy at 298.15 K (Hartree): -418.044949
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1691.323125173
Atomization energy at 298.15 K (kcal/mol): -1701.138620951
Atomization enthalpy at 298.15 K (kcal/mol): -1710.621536959
Atomization free energy at 298.15 K (kcal/mol): -1576.493998245