Molecule SMILES: CC12NC1C(=O)CC=C2
Rotational constants A, B, C (GHz): 2.68747, 1.56472, 1.19034
Dipole moment mu (Debye): 3.1011
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1078.4475
Zero-point vibrational energy (Hartree): 0.14817
Internal energy at 0 K (Hartree): -401.960246
Internal energy at 298.15 K (Hartree): -401.952295
Enthalpy at 298.15 K (Hartree): -401.951351
Free energy at 298.15 K (Hartree): -401.992501
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1808.446425005
Atomization energy at 298.15 K (kcal/mol): -1819.455442901
Atomization enthalpy at 298.15 K (kcal/mol): -1829.531354914
Atomization free energy at 298.15 K (kcal/mol): -1685.80920359