Molecule SMILES: CC(C)c1cnn(n1)C
Rotational constants A, B, C (GHz): 3.9128, 0.95289, 0.92292
Dipole moment mu (Debye): 0.3795
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1400.6014
Zero-point vibrational energy (Hartree): 0.171235
Internal energy at 0 K (Hartree): -399.350619
Internal energy at 298.15 K (Hartree): -399.340924
Enthalpy at 298.15 K (Hartree): -399.33998
Free energy at 298.15 K (Hartree): -399.388155
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1892.191266109
Atomization energy at 298.15 K (kcal/mol): -1903.882386288
Atomization enthalpy at 298.15 K (kcal/mol): -1915.144290311
Atomization free energy at 298.15 K (kcal/mol): -1759.136767785