Molecule SMILES: CC(C)c1c(onn1)N
Rotational constants A, B, C (GHz): 2.58427, 1.2744, 1.0483
Dipole moment mu (Debye): 4.8076
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1216.6472
Zero-point vibrational energy (Hartree): 0.14621
Internal energy at 0 K (Hartree): -435.259493
Internal energy at 298.15 K (Hartree): -435.250128
Enthalpy at 298.15 K (Hartree): -435.249184
Free energy at 298.15 K (Hartree): -435.294198
Heat capacity at 298.15 K (cal/mol K): 34.352
Atomization energy at 0 K (kcal/mol): -1698.6756481261
Atomization energy at 298.15 K (kcal/mol): -1708.7961132781
Atomization enthalpy at 298.15 K (kcal/mol): -1718.8720252911
Atomization free energy at 298.15 K (kcal/mol): -1576.9596099231