Molecule SMILES: CC(C)c1cnn(c1)C
Rotational constants A, B, C (GHz): 3.97483, 0.90879, 0.88628
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1458.8262
Zero-point vibrational energy (Hartree): 0.182873
Internal energy at 0 K (Hartree): -383.303279
Internal energy at 298.15 K (Hartree): -383.293515
Enthalpy at 298.15 K (Hartree): -383.292571
Free energy at 298.15 K (Hartree): -383.338999
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -2011.089161393
Atomization energy at 298.15 K (kcal/mol): -2023.6261637041
Atomization enthalpy at 298.15 K (kcal/mol): -2035.481063732
Atomization free energy at 298.15 K (kcal/mol): -1870.5177327581