Molecule SMILES: OC(CC#N)CC1CC1
Rotational constants A, B, C (GHz): 4.77505, 0.66645, 0.65192
Dipole moment mu (Debye): 4.9491
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1749.4979
Zero-point vibrational energy (Hartree): 0.169765
Internal energy at 0 K (Hartree): -403.149578
Internal energy at 298.15 K (Hartree): -403.139731
Enthalpy at 298.15 K (Hartree): -403.138787
Free energy at 298.15 K (Hartree): -403.185235
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -1926.911339079
Atomization energy at 298.15 K (kcal/mol): -1938.507705399
Atomization enthalpy at 298.15 K (kcal/mol): -1949.769609422
Atomization free energy at 298.15 K (kcal/mol): -1793.03794151