Molecule SMILES: c1cnn(n1)C=O
Rotational constants A, B, C (GHz): 8.56693, 2.25918, 1.78774
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 51.55
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 630.5913
Zero-point vibrational energy (Hartree): 0.068808
Internal energy at 0 K (Hartree): -355.508682
Internal energy at 298.15 K (Hartree): -355.503415
Enthalpy at 298.15 K (Hartree): -355.502471
Free energy at 298.15 K (Hartree): -355.537916
Heat capacity at 298.15 K (cal/mol K): 18.265
Atomization energy at 0 K (kcal/mol): -1036.258949965
Atomization energy at 298.15 K (kcal/mol): -1041.841270029
Atomization enthalpy at 298.15 K (kcal/mol): -1047.17446902
Atomization free energy at 298.15 K (kcal/mol): -969.476932149