Molecule SMILES: CC(C)Nc1ccno1
Rotational constants A, B, C (GHz): 4.23013, 0.94455, 0.87169
Dipole moment mu (Debye): 3.9512
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1392.3285
Zero-point vibrational energy (Hartree): 0.159022
Internal energy at 0 K (Hartree): -419.209064
Internal energy at 298.15 K (Hartree): -419.199989
Enthalpy at 298.15 K (Hartree): -419.199044
Free energy at 298.15 K (Hartree): -419.24346
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1815.6351681091
Atomization energy at 298.15 K (kcal/mol): -1826.8267911241
Atomization enthalpy at 298.15 K (kcal/mol): -1837.495071633
Atomization free energy at 298.15 K (kcal/mol): -1687.3478556581