Molecule SMILES: CNc1c[nH]cc1CO
Rotational constants A, B, C (GHz): 2.56051, 1.22603, 0.83911
Dipole moment mu (Debye): 0.7755
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1360.5056
Zero-point vibrational energy (Hartree): 0.159777
Internal energy at 0 K (Hartree): -419.220818
Internal energy at 298.15 K (Hartree): -419.211151
Enthalpy at 298.15 K (Hartree): -419.210206
Free energy at 298.15 K (Hartree): -419.256162
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -1823.010908895
Atomization energy at 298.15 K (kcal/mol): -1833.831046582
Atomization enthalpy at 298.15 K (kcal/mol): -1844.499327091
Atomization free energy at 298.15 K (kcal/mol): -1695.318474976