Molecule SMILES: CC(C)c1n[nH]nn1
Rotational constants A, B, C (GHz): 4.51425, 1.41139, 1.40447
Dipole moment mu (Debye): 1.924
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 959.1189
Zero-point vibrational energy (Hartree): 0.131839
Internal energy at 0 K (Hartree): -376.100937
Internal energy at 298.15 K (Hartree): -376.093268
Enthalpy at 298.15 K (Hartree): -376.092324
Free energy at 298.15 K (Hartree): -376.133632
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1491.100063489
Atomization energy at 298.15 K (kcal/mol): -1500.5070509081
Atomization enthalpy at 298.15 K (kcal/mol): -1509.39759842
Atomization free energy at 298.15 K (kcal/mol): -1383.88324824