Molecule SMILES: c1cnc(=O)[nH]c1CO
Rotational constants A, B, C (GHz): 3.81209, 1.13287, 0.87814
Dipole moment mu (Debye): 7.0312
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1231.7918
Zero-point vibrational energy (Hartree): 0.113953
Internal energy at 0 K (Hartree): -454.002541
Internal energy at 298.15 K (Hartree): -453.994478
Enthalpy at 298.15 K (Hartree): -453.993534
Free energy at 298.15 K (Hartree): -454.036145
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1550.0495139671
Atomization energy at 298.15 K (kcal/mol): -1558.3213376051
Atomization enthalpy at 298.15 K (kcal/mol): -1566.6182616031
Atomization free energy at 298.15 K (kcal/mol): -1447.75111426