Molecule SMILES: CC(C)Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 4.07745, 0.88336, 0.83797
Dipole moment mu (Debye): 4.8964
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1452.7031
Zero-point vibrational energy (Hartree): 0.171741
Internal energy at 0 K (Hartree): -399.343135
Internal energy at 298.15 K (Hartree): -399.334011
Enthalpy at 298.15 K (Hartree): -399.333067
Free energy at 298.15 K (Hartree): -399.377916
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1887.4949887531
Atomization energy at 298.15 K (kcal/mol): -1899.5444165711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.806320594
Atomization free energy at 298.15 K (kcal/mol): -1752.7117031341