Molecule SMILES: CC1C=CCC1CC#N
Rotational constants A, B, C (GHz): 3.09182, 1.08211, 0.86682
Dipole moment mu (Debye): 4.0913
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1344.1451
Zero-point vibrational energy (Hartree): 0.171899
Internal energy at 0 K (Hartree): -366.04639
Internal energy at 298.15 K (Hartree): -366.037534
Enthalpy at 298.15 K (Hartree): -366.03659
Free energy at 298.15 K (Hartree): -366.080253
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1998.83579315
Atomization energy at 298.15 K (kcal/mol): -2011.0546483981
Atomization enthalpy at 298.15 K (kcal/mol): -2022.316552421
Atomization free energy at 298.15 K (kcal/mol): -1864.0926681071