Molecule SMILES: CCc1c(cc[nH]1)NC
Rotational constants A, B, C (GHz): 2.1438, 1.37289, 0.8961
Dipole moment mu (Debye): 1.4029
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1365.9436
Zero-point vibrational energy (Hartree): 0.183385
Internal energy at 0 K (Hartree): -383.301783
Internal energy at 298.15 K (Hartree): -383.291955
Enthalpy at 298.15 K (Hartree): -383.291011
Free energy at 298.15 K (Hartree): -383.337165
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -2010.150407929
Atomization energy at 298.15 K (kcal/mol): -2022.647249664
Atomization enthalpy at 298.15 K (kcal/mol): -2034.502149692
Atomization free energy at 298.15 K (kcal/mol): -1869.3668812521