Molecule SMILES: CC(C)Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 4.05775, 0.8881, 0.84704
Dipole moment mu (Debye): 3.8855
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1448.507
Zero-point vibrational energy (Hartree): 0.171609
Internal energy at 0 K (Hartree): -399.343457
Internal energy at 298.15 K (Hartree): -399.334322
Enthalpy at 298.15 K (Hartree): -399.333377
Free energy at 298.15 K (Hartree): -399.378321
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1887.6970466511
Atomization energy at 298.15 K (kcal/mol): -1899.7395718701
Atomization enthalpy at 298.15 K (kcal/mol): -1911.000848384
Atomization free energy at 298.15 K (kcal/mol): -1752.9658442791