Molecule SMILES: c1cn(cn1)C=O
Rotational constants A, B, C (GHz): 8.34961, 2.15952, 1.71576
Dipole moment mu (Debye): 2.9341
Isotropic polarizability alpha (Bohr^3): 53.77
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 659.4371
Zero-point vibrational energy (Hartree): 0.080507
Internal energy at 0 K (Hartree): -339.486095
Internal energy at 298.15 K (Hartree): -339.4806
Enthalpy at 298.15 K (Hartree): -339.479656
Free energy at 298.15 K (Hartree): -339.51549
Heat capacity at 298.15 K (cal/mol K): 19.54
Atomization energy at 0 K (kcal/mol): -1170.689575526
Atomization energy at 298.15 K (kcal/mol): -1177.018003791
Atomization enthalpy at 298.15 K (kcal/mol): -1182.944198787
Atomization free energy at 298.15 K (kcal/mol): -1097.631212692