Molecule SMILES: C1C2CC1C1=CC=NN21
Rotational constants A, B, C (GHz): 4.08145, 1.64956, 1.43142
Dipole moment mu (Debye): 3.1467
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 924.2779
Zero-point vibrational energy (Hartree): 0.140789
Internal energy at 0 K (Hartree): -380.852702
Internal energy at 298.15 K (Hartree): -380.846574
Enthalpy at 298.15 K (Hartree): -380.84563
Free energy at 298.15 K (Hartree): -380.883631
Heat capacity at 298.15 K (cal/mol K): 25.24
Atomization energy at 0 K (kcal/mol): -1729.0332785281
Atomization energy at 298.15 K (kcal/mol): -1740.2976925871
Atomization enthalpy at 298.15 K (kcal/mol): -1749.780608595
Atomization free energy at 298.15 K (kcal/mol): -1612.1973778181