Molecule SMILES: CC1CCNC(=O)C=C1
Rotational constants A, B, C (GHz): 2.92727, 1.22522, 0.94176
Dipole moment mu (Debye): 4.413
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1279.4193
Zero-point vibrational energy (Hartree): 0.173067
Internal energy at 0 K (Hartree): -403.197141
Internal energy at 298.15 K (Hartree): -403.18848
Enthalpy at 298.15 K (Hartree): -403.187536
Free energy at 298.15 K (Hartree): -403.230675
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1956.757549646
Atomization energy at 298.15 K (kcal/mol): -1969.0981416401
Atomization enthalpy at 298.15 K (kcal/mol): -1980.360045663
Atomization free energy at 298.15 K (kcal/mol): -1821.5519504701