Molecule SMILES: CC(C)Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.0413, 0.9374, 0.83673
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1432.4961
Zero-point vibrational energy (Hartree): 0.172416
Internal energy at 0 K (Hartree): -399.370278
Internal energy at 298.15 K (Hartree): -399.361221
Enthalpy at 298.15 K (Hartree): -399.360277
Free energy at 298.15 K (Hartree): -399.405036
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1904.52746554
Atomization energy at 298.15 K (kcal/mol): -1916.6189364611
Atomization enthalpy at 298.15 K (kcal/mol): -1927.880840484
Atomization free energy at 298.15 K (kcal/mol): -1769.7297472141