Molecule SMILES: CC1CC1OCCC#N
Rotational constants A, B, C (GHz): 4.9922, 0.62428, 0.59102
Dipole moment mu (Debye): 3.8339
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1875.1377
Zero-point vibrational energy (Hartree): 0.169352
Internal energy at 0 K (Hartree): -403.143924
Internal energy at 298.15 K (Hartree): -403.13395
Enthalpy at 298.15 K (Hartree): -403.133006
Free energy at 298.15 K (Hartree): -403.180071
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1923.3634031931
Atomization energy at 298.15 K (kcal/mol): -1934.8800758701
Atomization enthalpy at 298.15 K (kcal/mol): -1946.141979893
Atomization free energy at 298.15 K (kcal/mol): -1789.797485034