Molecule SMILES: CC(C)(C)n1cnnn1
Rotational constants A, B, C (GHz): 3.16304, 1.29076, 1.15123
Dipole moment mu (Debye): 6.0346
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1141.4979
Zero-point vibrational energy (Hartree): 0.158918
Internal energy at 0 K (Hartree): -415.384551
Internal energy at 298.15 K (Hartree): -415.37573
Enthalpy at 298.15 K (Hartree): -415.374786
Free energy at 298.15 K (Hartree): -415.418069
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1764.879730153
Atomization energy at 298.15 K (kcal/mol): -1776.230112945
Atomization enthalpy at 298.15 K (kcal/mol): -1786.899020963
Atomization free energy at 298.15 K (kcal/mol): -1635.681274634