Molecule SMILES: CN(C=O)c1ccco1
Rotational constants A, B, C (GHz): 4.21319, 1.06831, 0.91632
Dipole moment mu (Debye): 3.2934
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1242.3775
Zero-point vibrational energy (Hartree): 0.12464
Internal energy at 0 K (Hartree): -437.934483
Internal energy at 298.15 K (Hartree): -437.92617
Enthalpy at 298.15 K (Hartree): -437.925226
Free energy at 298.15 K (Hartree): -437.968373
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1655.946677789
Atomization energy at 298.15 K (kcal/mol): -1664.95080443
Atomization enthalpy at 298.15 K (kcal/mol): -1673.840724433
Atomization free energy at 298.15 K (kcal/mol): -1547.450371689