Molecule SMILES: CCC1=CN(C(=O)C1)C
Rotational constants A, B, C (GHz): 3.40188, 1.01048, 0.82939
Dipole moment mu (Debye): 3.3065
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1439.7385
Zero-point vibrational energy (Hartree): 0.170388
Internal energy at 0 K (Hartree): -403.206882
Internal energy at 298.15 K (Hartree): -403.197308
Enthalpy at 298.15 K (Hartree): -403.196363
Free energy at 298.15 K (Hartree): -403.241672
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -1962.870114815
Atomization energy at 298.15 K (kcal/mol): -1974.6377910921
Atomization enthalpy at 298.15 K (kcal/mol): -1985.899067606
Atomization free energy at 298.15 K (kcal/mol): -1828.452666943