Molecule SMILES: CC(C)(C)c1n[nH]nn1
Rotational constants A, B, C (GHz): 3.15388, 1.25509, 1.11986
Dipole moment mu (Debye): 1.9521
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1167.0418
Zero-point vibrational energy (Hartree): 0.159363
Internal energy at 0 K (Hartree): -415.390139
Internal energy at 298.15 K (Hartree): -415.381153
Enthalpy at 298.15 K (Hartree): -415.380209
Free energy at 298.15 K (Hartree): -415.424091
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1768.386250445
Atomization energy at 298.15 K (kcal/mol): -1779.633094252
Atomization enthalpy at 298.15 K (kcal/mol): -1790.30200227
Atomization free energy at 298.15 K (kcal/mol): -1639.460133832