Molecule SMILES: Cc1cc(co1)NC
Rotational constants A, B, C (GHz): 6.71745, 1.21354, 1.0437
Dipole moment mu (Debye): 1.4593
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1136.5039
Zero-point vibrational energy (Hartree): 0.142332
Internal energy at 0 K (Hartree): -363.888167
Internal energy at 298.15 K (Hartree): -363.879959
Enthalpy at 298.15 K (Hartree): -363.879015
Free energy at 298.15 K (Hartree): -363.92075
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1667.064254742
Atomization energy at 298.15 K (kcal/mol): -1677.022822572
Atomization enthalpy at 298.15 K (kcal/mol): -1686.506366089
Atomization free energy at 298.15 K (kcal/mol): -1553.759974684