Molecule SMILES: CC(C)Cc1cnc[nH]1
Rotational constants A, B, C (GHz): 4.04218, 0.90265, 0.8134
Dipole moment mu (Debye): 3.7011
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1478.9646
Zero-point vibrational energy (Hartree): 0.183802
Internal energy at 0 K (Hartree): -383.322454
Internal energy at 298.15 K (Hartree): -383.313198
Enthalpy at 298.15 K (Hartree): -383.312254
Free energy at 298.15 K (Hartree): -383.357197
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2023.1216464681
Atomization energy at 298.15 K (kcal/mol): -2035.9774233511
Atomization enthalpy at 298.15 K (kcal/mol): -2047.832323379
Atomization free energy at 298.15 K (kcal/mol): -1881.9371415401