Molecule SMILES: c1cn[nH]c1CO
Rotational constants A, B, C (GHz): 7.36722, 2.01723, 1.61637
Dipole moment mu (Debye): 3.7765
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 723.6032
Zero-point vibrational energy (Hartree): 0.104126
Internal energy at 0 K (Hartree): -340.647778
Internal energy at 298.15 K (Hartree): -340.641417
Enthalpy at 298.15 K (Hartree): -340.640472
Free energy at 298.15 K (Hartree): -340.678405
Heat capacity at 298.15 K (cal/mol K): 22.653
Atomization energy at 0 K (kcal/mol): -1271.8044932591
Atomization energy at 298.15 K (kcal/mol): -1279.3666042181
Atomization enthalpy at 298.15 K (kcal/mol): -1286.478163715
Atomization free energy at 298.15 K (kcal/mol): -1186.1482597411