Molecule SMILES: Cc1c(onn1)N
Rotational constants A, B, C (GHz): 3.68833, 3.50383, 1.81962
Dipole moment mu (Debye): 5.0224
Isotropic polarizability alpha (Bohr^3): 53.57
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 652.8895
Zero-point vibrational energy (Hartree): 0.089469
Internal energy at 0 K (Hartree): -356.682218
Internal energy at 298.15 K (Hartree): -356.67537
Enthalpy at 298.15 K (Hartree): -356.674426
Free energy at 298.15 K (Hartree): -356.713365
Heat capacity at 298.15 K (cal/mol K): 24.094
Atomization energy at 0 K (kcal/mol): -1144.811731875
Atomization energy at 298.15 K (kcal/mol): -1151.179065698
Atomization enthalpy at 298.15 K (kcal/mol): -1157.698256699
Atomization free energy at 298.15 K (kcal/mol): -1065.859177004