Molecule SMILES: CC(C)c1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 2.45691, 1.3715, 1.01832
Dipole moment mu (Debye): 2.5749
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1241.9381
Zero-point vibrational energy (Hartree): 0.171911
Internal energy at 0 K (Hartree): -399.353547
Internal energy at 298.15 K (Hartree): -399.343896
Enthalpy at 298.15 K (Hartree): -399.342952
Free energy at 298.15 K (Hartree): -399.388316
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -1894.028612461
Atomization energy at 298.15 K (kcal/mol): -1905.747343036
Atomization enthalpy at 298.15 K (kcal/mol): -1917.009247059
Atomization free energy at 298.15 K (kcal/mol): -1759.237796734