Molecule SMILES: CC1C=CCN1CC#N
Rotational constants A, B, C (GHz): 2.45038, 1.31053, 1.07684
Dipole moment mu (Debye): 3.2553
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1198.6298
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -382.082754
Internal energy at 298.15 K (Hartree): -382.073886
Enthalpy at 298.15 K (Hartree): -382.072942
Free energy at 298.15 K (Hartree): -382.116777
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1873.0503590821
Atomization energy at 298.15 K (kcal/mol): -1884.3725039691
Atomization enthalpy at 298.15 K (kcal/mol): -1895.041411987
Atomization free energy at 298.15 K (kcal/mol): -1744.7850094461