Molecule SMILES: CN1C=CCCCC1=O
Rotational constants A, B, C (GHz): 2.50825, 1.55335, 1.0286
Dipole moment mu (Debye): 2.909
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1186.9754
Zero-point vibrational energy (Hartree): 0.172947
Internal energy at 0 K (Hartree): -403.196103
Internal energy at 298.15 K (Hartree): -403.187416
Enthalpy at 298.15 K (Hartree): -403.186472
Free energy at 298.15 K (Hartree): -403.229675
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1956.106195304
Atomization energy at 298.15 K (kcal/mol): -1968.430472064
Atomization enthalpy at 298.15 K (kcal/mol): -1979.692376087
Atomization free energy at 298.15 K (kcal/mol): -1820.92444147