Molecule SMILES: CC1=CCCC11CN1
Rotational constants A, B, C (GHz): 2.78875, 2.2833, 1.42767
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 925.1254
Zero-point vibrational energy (Hartree): 0.166691
Internal energy at 0 K (Hartree): -327.92274
Internal energy at 298.15 K (Hartree): -327.915007
Enthalpy at 298.15 K (Hartree): -327.914062
Free energy at 298.15 K (Hartree): -327.954684
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1825.092356248
Atomization energy at 298.15 K (kcal/mol): -1837.1267238501
Atomization enthalpy at 298.15 K (kcal/mol): -1847.795631868
Atomization free energy at 298.15 K (kcal/mol): -1698.272159839