Molecule SMILES: OC(CC#N)C1CCC1
Rotational constants A, B, C (GHz): 4.65265, 0.79097, 0.75349
Dipole moment mu (Debye): 5.0109
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1537.6421
Zero-point vibrational energy (Hartree): 0.170636
Internal energy at 0 K (Hartree): -403.152037
Internal energy at 298.15 K (Hartree): -403.142584
Enthalpy at 298.15 K (Hartree): -403.14164
Free energy at 298.15 K (Hartree): -403.186947
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1928.45438371
Atomization energy at 298.15 K (kcal/mol): -1940.2979885761
Atomization enthalpy at 298.15 K (kcal/mol): -1951.559892599
Atomization free energy at 298.15 K (kcal/mol): -1794.112236918