Molecule SMILES: c1cn[nH]c1C=O
Rotational constants A, B, C (GHz): 8.2413, 2.1017, 1.67463
Dipole moment mu (Debye): 1.9498
Isotropic polarizability alpha (Bohr^3): 55.67
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 673.0235
Zero-point vibrational energy (Hartree): 0.080965
Internal energy at 0 K (Hartree): -339.469166
Internal energy at 298.15 K (Hartree): -339.463642
Enthalpy at 298.15 K (Hartree): -339.462697
Free energy at 298.15 K (Hartree): -339.498604
Heat capacity at 298.15 K (cal/mol K): 19.679
Atomization energy at 0 K (kcal/mol): -1160.066475665
Atomization energy at 298.15 K (kcal/mol): -1166.3767061691
Atomization enthalpy at 298.15 K (kcal/mol): -1172.302273656
Atomization free energy at 298.15 K (kcal/mol): -1087.0350957181