Molecule SMILES: Cc1nc(co1)C(C)C
Rotational constants A, B, C (GHz): 3.8068, 1.01824, 0.85468
Dipole moment mu (Debye): 0.9065
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1415.0652
Zero-point vibrational energy (Hartree): 0.170223
Internal energy at 0 K (Hartree): -403.205034
Internal energy at 298.15 K (Hartree): -403.195554
Enthalpy at 298.15 K (Hartree): -403.19461
Free energy at 298.15 K (Hartree): -403.239702
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1961.7104781831
Atomization energy at 298.15 K (kcal/mol): -1973.5371403061
Atomization enthalpy at 298.15 K (kcal/mol): -1984.799044329
Atomization free energy at 298.15 K (kcal/mol): -1827.2164742131