Molecule SMILES: CNc1cc([nH]n1)CO
Rotational constants A, B, C (GHz): 4.78032, 0.86333, 0.76095
Dipole moment mu (Debye): 2.053
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1489.2435
Zero-point vibrational energy (Hartree): 0.149162
Internal energy at 0 K (Hartree): -435.275409
Internal energy at 298.15 K (Hartree): -435.266198
Enthalpy at 298.15 K (Hartree): -435.265254
Free energy at 298.15 K (Hartree): -435.310015
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1708.66308137
Atomization energy at 298.15 K (kcal/mol): -1718.880182908
Atomization enthalpy at 298.15 K (kcal/mol): -1728.956094921
Atomization free energy at 298.15 K (kcal/mol): -1586.884919776