Molecule SMILES: C1CC(O1)C1=CNN=C1
Rotational constants A, B, C (GHz): 4.86527, 1.00766, 0.94838
Dipole moment mu (Debye): 2.9823
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1250.4983
Zero-point vibrational energy (Hartree): 0.138822
Internal energy at 0 K (Hartree): -418.003542
Internal energy at 298.15 K (Hartree): -417.995934
Enthalpy at 298.15 K (Hartree): -417.99499
Free energy at 298.15 K (Hartree): -418.037059
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1687.0108833251
Atomization energy at 298.15 K (kcal/mol): -1697.345956555
Atomization enthalpy at 298.15 K (kcal/mol): -1706.828872563
Atomization free energy at 298.15 K (kcal/mol): -1571.542952235