Molecule SMILES: CNc1c(con1)CO
Rotational constants A, B, C (GHz): 2.73478, 1.21171, 0.84971
Dipole moment mu (Debye): 4.5598
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1318.7107
Zero-point vibrational energy (Hartree): 0.135746
Internal energy at 0 K (Hartree): -455.123672
Internal energy at 298.15 K (Hartree): -455.114481
Enthalpy at 298.15 K (Hartree): -455.113537
Free energy at 298.15 K (Hartree): -455.158445
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1625.717686732
Atomization energy at 298.15 K (kcal/mol): -1635.058785706
Atomization enthalpy at 298.15 K (kcal/mol): -1644.541701714
Atomization free energy at 298.15 K (kcal/mol): -1510.781883274