Molecule SMILES: c1cc(n(c1)CC#N)O
Rotational constants A, B, C (GHz): 2.91471, 1.2887, 1.01984
Dipole moment mu (Debye): 3.6654
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1144.2069
Zero-point vibrational energy (Hartree): 0.11311
Internal energy at 0 K (Hartree): -416.842012
Internal energy at 298.15 K (Hartree): -416.833612
Enthalpy at 298.15 K (Hartree): -416.832668
Free energy at 298.15 K (Hartree): -416.876267
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1585.9919744691
Atomization energy at 298.15 K (kcal/mol): -1594.052955083
Atomization enthalpy at 298.15 K (kcal/mol): -1602.349879081
Atomization free energy at 298.15 K (kcal/mol): -1484.3581067931