Molecule SMILES: O=C1CCC1CC#N
Rotational constants A, B, C (GHz): 4.06034, 1.3957, 1.10527
Dipole moment mu (Debye): 5.8874
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1034.5712
Zero-point vibrational energy (Hartree): 0.118226
Internal energy at 0 K (Hartree): -362.685604
Internal energy at 298.15 K (Hartree): -362.677824
Enthalpy at 298.15 K (Hartree): -362.67688
Free energy at 298.15 K (Hartree): -362.718629
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1540.2967690891
Atomization energy at 298.15 K (kcal/mol): -1548.746805283
Atomization enthalpy at 298.15 K (kcal/mol): -1557.04435679
Atomization free energy at 298.15 K (kcal/mol): -1440.640809781