Molecule SMILES: CC1CC2C1C2(N)C#N
Rotational constants A, B, C (GHz): 3.59655, 1.08118, 1.00723
Dipole moment mu (Debye): 3.3775
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1253.3482
Zero-point vibrational energy (Hartree): 0.159886
Internal energy at 0 K (Hartree): -382.054462
Internal energy at 298.15 K (Hartree): -382.045712
Enthalpy at 298.15 K (Hartree): -382.044768
Free energy at 298.15 K (Hartree): -382.087452
Heat capacity at 298.15 K (cal/mol K): 33.664
Atomization energy at 0 K (kcal/mol): -1855.2968744541
Atomization energy at 298.15 K (kcal/mol): -1866.6930654031
Atomization enthalpy at 298.15 K (kcal/mol): -1877.361973421
Atomization free energy at 298.15 K (kcal/mol): -1726.3833080211