Molecule SMILES: CC1=CCCN1C(=O)N
Rotational constants A, B, C (GHz): 2.4984, 1.56183, 0.98462
Dipole moment mu (Debye): 3.3955
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1192.9698
Zero-point vibrational energy (Hartree): 0.160425
Internal energy at 0 K (Hartree): -419.267201
Internal energy at 298.15 K (Hartree): -419.258141
Enthalpy at 298.15 K (Hartree): -419.257197
Free energy at 298.15 K (Hartree): -419.301249
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1852.1166588421
Atomization energy at 298.15 K (kcal/mol): -1863.3176944921
Atomization enthalpy at 298.15 K (kcal/mol): -1873.9866025101
Atomization free energy at 298.15 K (kcal/mol): -1723.610973259