Molecule SMILES: C1CC1C2(CC2)CC#N
Rotational constants A, B, C (GHz): 3.00172, 1.10258, 0.9307
Dipole moment mu (Debye): 3.9554
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1310.14
Zero-point vibrational energy (Hartree): 0.17083
Internal energy at 0 K (Hartree): -366.000296
Internal energy at 298.15 K (Hartree): -365.991277
Enthalpy at 298.15 K (Hartree): -365.990333
Free energy at 298.15 K (Hartree): -366.034835
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1969.911393304
Atomization energy at 298.15 K (kcal/mol): -1982.0279645851
Atomization enthalpy at 298.15 K (kcal/mol): -1993.289868608
Atomization free energy at 298.15 K (kcal/mol): -1835.592464345