Molecule SMILES: Cc1ccccnc1=O
Rotational constants A, B, C (GHz): 2.59462, 1.70331, 1.15239
Dipole moment mu (Debye): 4.4051
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1059.2033
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -400.795896
Internal energy at 298.15 K (Hartree): -400.788083
Enthalpy at 298.15 K (Hartree): -400.787139
Free energy at 298.15 K (Hartree): -400.82827
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1705.6579407691
Atomization energy at 298.15 K (kcal/mol): -1714.976449419
Atomization enthalpy at 298.15 K (kcal/mol): -1723.866369422
Atomization free energy at 298.15 K (kcal/mol): -1596.4663546971