Molecule SMILES: CCc1cc(no1)NC
Rotational constants A, B, C (GHz): 4.52359, 0.88012, 0.78073
Dipole moment mu (Debye): 3.0781
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1517.0068
Zero-point vibrational energy (Hartree): 0.159356
Internal energy at 0 K (Hartree): -419.210276
Internal energy at 298.15 K (Hartree): -419.200875
Enthalpy at 298.15 K (Hartree): -419.19993
Free energy at 298.15 K (Hartree): -419.245419
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -1816.3957090171
Atomization energy at 298.15 K (kcal/mol): -1827.3827640981
Atomization enthalpy at 298.15 K (kcal/mol): -1838.051044607
Atomization free energy at 298.15 K (kcal/mol): -1688.5771457891