Molecule SMILES: Cc1[nH]nc(n1)C(C)C
Rotational constants A, B, C (GHz): 3.84267, 1.03462, 0.8717
Dipole moment mu (Debye): 2.7507
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1397.3941
Zero-point vibrational energy (Hartree): 0.171192
Internal energy at 0 K (Hartree): -399.381236
Internal energy at 298.15 K (Hartree): -399.371489
Enthalpy at 298.15 K (Hartree): -399.370545
Free energy at 298.15 K (Hartree): -399.418519
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -1911.403709162
Atomization energy at 298.15 K (kcal/mol): -1923.062198873
Atomization enthalpy at 298.15 K (kcal/mol): -1934.324102896
Atomization free energy at 298.15 K (kcal/mol): -1778.1904510611