Molecule SMILES: Cc1c(non1)N(C)C
Rotational constants A, B, C (GHz): 2.56044, 1.50656, 0.99563
Dipole moment mu (Debye): 4.5463
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1190.2354
Zero-point vibrational energy (Hartree): 0.146898
Internal energy at 0 K (Hartree): -435.22518
Internal energy at 298.15 K (Hartree): -435.216147
Enthalpy at 298.15 K (Hartree): -435.215203
Free energy at 298.15 K (Hartree): -435.258996
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1677.143931809
Atomization energy at 298.15 K (kcal/mol): -1687.472729949
Atomization enthalpy at 298.15 K (kcal/mol): -1697.548641962
Atomization free energy at 298.15 K (kcal/mol): -1554.870038105