Molecule SMILES: CC1CC=C(C#N)C1C
Rotational constants A, B, C (GHz): 3.1622, 1.15618, 0.93081
Dipole moment mu (Debye): 4.5514
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1293.3219
Zero-point vibrational energy (Hartree): 0.17147
Internal energy at 0 K (Hartree): -366.056815
Internal energy at 298.15 K (Hartree): -366.047775
Enthalpy at 298.15 K (Hartree): -366.046831
Free energy at 298.15 K (Hartree): -366.090423
Heat capacity at 298.15 K (cal/mol K): 34.117
Atomization energy at 0 K (kcal/mol): -2005.377574475
Atomization energy at 298.15 K (kcal/mol): -2017.4809680671
Atomization enthalpy at 298.15 K (kcal/mol): -2028.74287209
Atomization free energy at 298.15 K (kcal/mol): -1870.4744346371