Molecule SMILES: OC12CCC1C2C#N
Rotational constants A, B, C (GHz): 3.36429, 1.8257, 1.52973
Dipole moment mu (Debye): 3.2326
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 854.4875
Zero-point vibrational energy (Hartree): 0.119103
Internal energy at 0 K (Hartree): -362.645377
Internal energy at 298.15 K (Hartree): -362.63815
Enthalpy at 298.15 K (Hartree): -362.637206
Free energy at 298.15 K (Hartree): -362.676638
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1515.053964546
Atomization energy at 298.15 K (kcal/mol): -1523.851013217
Atomization enthalpy at 298.15 K (kcal/mol): -1532.148564724
Atomization free energy at 298.15 K (kcal/mol): -1414.2910793621