Molecule SMILES: CC(C)(C)c1nc[nH]n1
Rotational constants A, B, C (GHz): 3.108, 1.25923, 1.11673
Dipole moment mu (Debye): 2.4748
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1186.2373
Zero-point vibrational energy (Hartree): 0.171572
Internal energy at 0 K (Hartree): -399.3713
Internal energy at 298.15 K (Hartree): -399.362209
Enthalpy at 298.15 K (Hartree): -399.361265
Free energy at 298.15 K (Hartree): -399.405096
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1905.1687797381
Atomization energy at 298.15 K (kcal/mol): -1917.2389153531
Atomization enthalpy at 298.15 K (kcal/mol): -1928.500819376
Atomization free energy at 298.15 K (kcal/mol): -1769.7673977541