Molecule SMILES: Cc1ccc(o1)NC
Rotational constants A, B, C (GHz): 4.3199, 1.49797, 1.14667
Dipole moment mu (Debye): 1.1899
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1055.0073
Zero-point vibrational energy (Hartree): 0.142282
Internal energy at 0 K (Hartree): -363.892526
Internal energy at 298.15 K (Hartree): -363.884222
Enthalpy at 298.15 K (Hartree): -363.883277
Free energy at 298.15 K (Hartree): -363.925631
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1669.799566473
Atomization energy at 298.15 K (kcal/mol): -1679.6978934391
Atomization enthalpy at 298.15 K (kcal/mol): -1689.180809447
Atomization free energy at 298.15 K (kcal/mol): -1556.822846113