Molecule SMILES: CC1=C(C#N)C2CC2C1
Rotational constants A, B, C (GHz): 2.47119, 1.54923, 1.03625
Dipole moment mu (Debye): 4.6367
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1158.6753
Zero-point vibrational energy (Hartree): 0.148643
Internal energy at 0 K (Hartree): -364.84346
Internal energy at 298.15 K (Hartree): -364.835312
Enthalpy at 298.15 K (Hartree): -364.834367
Free energy at 298.15 K (Hartree): -364.876073
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -1871.838011694
Atomization energy at 298.15 K (kcal/mol): -1882.724037826
Atomization enthalpy at 298.15 K (kcal/mol): -1892.79932233
Atomization free energy at 298.15 K (kcal/mol): -1749.6814621731