Molecule SMILES: CCc1cc[nH]c1NC
Rotational constants A, B, C (GHz): 1.8559, 1.58769, 0.95753
Dipole moment mu (Debye): 1.2486
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1308.1239
Zero-point vibrational energy (Hartree): 0.1835
Internal energy at 0 K (Hartree): -383.302977
Internal energy at 298.15 K (Hartree): -383.293202
Enthalpy at 298.15 K (Hartree): -383.292258
Free energy at 298.15 K (Hartree): -383.33836
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -2010.899653675
Atomization energy at 298.15 K (kcal/mol): -2023.4297533871
Atomization enthalpy at 298.15 K (kcal/mol): -2035.284653415
Atomization free energy at 298.15 K (kcal/mol): -1870.1167545071