Molecule SMILES: CC(C)Cn1ccnn1
Rotational constants A, B, C (GHz): 4.03991, 0.95281, 0.88909
Dipole moment mu (Debye): 4.4531
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1388.1241
Zero-point vibrational energy (Hartree): 0.171632
Internal energy at 0 K (Hartree): -399.339655
Internal energy at 298.15 K (Hartree): -399.330614
Enthalpy at 298.15 K (Hartree): -399.329669
Free energy at 298.15 K (Hartree): -399.37438
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1885.311257433
Atomization energy at 298.15 K (kcal/mol): -1897.4127684981
Atomization enthalpy at 298.15 K (kcal/mol): -1908.674045012
Atomization free energy at 298.15 K (kcal/mol): -1750.49283131