Molecule SMILES: CCC1(CCC1O)C#N
Rotational constants A, B, C (GHz): 1.97087, 1.35698, 1.19529
Dipole moment mu (Debye): 2.8924
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1202.5094
Zero-point vibrational energy (Hartree): 0.170277
Internal energy at 0 K (Hartree): -403.159522
Internal energy at 298.15 K (Hartree): -403.149941
Enthalpy at 298.15 K (Hartree): -403.148997
Free energy at 298.15 K (Hartree): -403.193701
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -1933.151288575
Atomization energy at 298.15 K (kcal/mol): -1944.9145722891
Atomization enthalpy at 298.15 K (kcal/mol): -1956.176476312
Atomization free energy at 298.15 K (kcal/mol): -1798.350432704