Molecule SMILES: CC1=CC2NC2CC1=O
Rotational constants A, B, C (GHz): 2.76094, 1.57601, 1.1217
Dipole moment mu (Debye): 4.1255
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1099.8652
Zero-point vibrational energy (Hartree): 0.148829
Internal energy at 0 K (Hartree): -401.965443
Internal energy at 298.15 K (Hartree): -401.957452
Enthalpy at 298.15 K (Hartree): -401.956507
Free energy at 298.15 K (Hartree): -401.998028
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1811.707589278
Atomization energy at 298.15 K (kcal/mol): -1822.691506814
Atomization enthalpy at 298.15 K (kcal/mol): -1832.766791318
Atomization free energy at 298.15 K (kcal/mol): -1689.277445833