Molecule SMILES: CN1CC=CCNC1=O
Rotational constants A, B, C (GHz): 2.52538, 1.6309, 1.07249
Dipole moment mu (Debye): 3.7898
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1133.5285
Zero-point vibrational energy (Hartree): 0.160962
Internal energy at 0 K (Hartree): -419.237311
Internal energy at 298.15 K (Hartree): -419.228313
Enthalpy at 298.15 K (Hartree): -419.227369
Free energy at 298.15 K (Hartree): -419.271898
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -1833.360414832
Atomization energy at 298.15 K (kcal/mol): -1844.6003560401
Atomization enthalpy at 298.15 K (kcal/mol): -1855.269264058
Atomization free energy at 298.15 K (kcal/mol): -1705.1929566001