Molecule SMILES: CC1=CC2NC(C1)C2=O
Rotational constants A, B, C (GHz): 3.07769, 1.31828, 1.29927
Dipole moment mu (Debye): 1.9331
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1081.2593
Zero-point vibrational energy (Hartree): 0.149004
Internal energy at 0 K (Hartree): -401.949386
Internal energy at 298.15 K (Hartree): -401.941696
Enthalpy at 298.15 K (Hartree): -401.940752
Free energy at 298.15 K (Hartree): -401.981405
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1801.631677265
Atomization energy at 298.15 K (kcal/mol): -1812.80447501
Atomization enthalpy at 298.15 K (kcal/mol): -1822.880387023
Atomization free energy at 298.15 K (kcal/mol): -1678.846363726