Molecule SMILES: CCC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.55637, 0.89467, 0.81987
Dipole moment mu (Debye): 4.5707
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1442.8062
Zero-point vibrational energy (Hartree): 0.171371
Internal energy at 0 K (Hartree): -366.010326
Internal energy at 298.15 K (Hartree): -366.001455
Enthalpy at 298.15 K (Hartree): -366.000511
Free energy at 298.15 K (Hartree): -366.044005
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1976.2053085741
Atomization energy at 298.15 K (kcal/mol): -1988.4147511871
Atomization enthalpy at 298.15 K (kcal/mol): -1999.67665521
Atomization free energy at 298.15 K (kcal/mol): -1841.3467218751