Molecule SMILES: CC1CC2=CC=C(N)N12
Rotational constants A, B, C (GHz): 2.53627, 1.67532, 1.07854
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1137.8469
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -382.074362
Internal energy at 298.15 K (Hartree): -382.065714
Enthalpy at 298.15 K (Hartree): -382.06477
Free energy at 298.15 K (Hartree): -382.108298
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1867.7843035541
Atomization energy at 298.15 K (kcal/mol): -1879.2445004211
Atomization enthalpy at 298.15 K (kcal/mol): -1889.913408439
Atomization free energy at 298.15 K (kcal/mol): -1739.4643606351