Molecule SMILES: CCc1ccc(o1)NC
Rotational constants A, B, C (GHz): 2.92436, 1.09036, 0.85209
Dipole moment mu (Debye): 1.2458
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.1723
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1421.7392
Zero-point vibrational energy (Hartree): 0.17099
Internal energy at 0 K (Hartree): -403.180686
Internal energy at 298.15 K (Hartree): -403.171128
Enthalpy at 298.15 K (Hartree): -403.170184
Free energy at 298.15 K (Hartree): -403.215831
Heat capacity at 298.15 K (cal/mol K): 34.649
Atomization energy at 0 K (kcal/mol): -1946.431889051
Atomization energy at 298.15 K (kcal/mol): -1958.2096054721
Atomization enthalpy at 298.15 K (kcal/mol): -1969.471509495
Atomization free energy at 298.15 K (kcal/mol): -1812.2372068741