Molecule SMILES: CC1C2CN1CC2C#N
Rotational constants A, B, C (GHz): 2.95221, 1.35472, 1.15453
Dipole moment mu (Debye): 3.5688
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1122.0804
Zero-point vibrational energy (Hartree): 0.161978
Internal energy at 0 K (Hartree): -382.054086
Internal energy at 298.15 K (Hartree): -382.046349
Enthalpy at 298.15 K (Hartree): -382.045405
Free energy at 298.15 K (Hartree): -382.086221
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1855.06093107
Atomization energy at 298.15 K (kcal/mol): -1867.0927886361
Atomization enthalpy at 298.15 K (kcal/mol): -1877.761696654
Atomization free energy at 298.15 K (kcal/mol): -1725.6108444421