Molecule SMILES: OC1(C#N)C2CC=CC12
Rotational constants A, B, C (GHz): 3.87391, 1.23166, 1.21926
Dipole moment mu (Debye): 5.3974
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1055.6814
Zero-point vibrational energy (Hartree): 0.124689
Internal energy at 0 K (Hartree): -400.751656
Internal energy at 298.15 K (Hartree): -400.743943
Enthalpy at 298.15 K (Hartree): -400.742999
Free energy at 298.15 K (Hartree): -400.7836
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1677.896942609
Atomization energy at 298.15 K (kcal/mol): -1687.2782021591
Atomization enthalpy at 298.15 K (kcal/mol): -1696.168122162
Atomization free energy at 298.15 K (kcal/mol): -1568.435527667