Molecule SMILES: c1cnn(c1)C=O
Rotational constants A, B, C (GHz): 8.32494, 2.19524, 1.73716
Dipole moment mu (Debye): 4.3084
Isotropic polarizability alpha (Bohr^3): 55.29
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 656.8842
Zero-point vibrational energy (Hartree): 0.080394
Internal energy at 0 K (Hartree): -339.467484
Internal energy at 298.15 K (Hartree): -339.462046
Enthalpy at 298.15 K (Hartree): -339.461102
Free energy at 298.15 K (Hartree): -339.496824
Heat capacity at 298.15 K (cal/mol K): 19.446
Atomization energy at 0 K (kcal/mol): -1159.011005527
Atomization energy at 298.15 K (kcal/mol): -1165.375201805
Atomization enthalpy at 298.15 K (kcal/mol): -1171.301396801
Atomization free energy at 298.15 K (kcal/mol): -1085.918129698