Molecule SMILES: CC1CC=CC1CC#N
Rotational constants A, B, C (GHz): 2.79588, 1.15496, 0.88898
Dipole moment mu (Debye): 4.3371
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1326.1398
Zero-point vibrational energy (Hartree): 0.171985
Internal energy at 0 K (Hartree): -366.046606
Internal energy at 298.15 K (Hartree): -366.037797
Enthalpy at 298.15 K (Hartree): -366.036852
Free energy at 298.15 K (Hartree): -366.080394
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1998.9713350941
Atomization energy at 298.15 K (kcal/mol): -2011.2196832651
Atomization enthalpy at 298.15 K (kcal/mol): -2022.480959779
Atomization free energy at 298.15 K (kcal/mol): -1864.1811468761