Molecule SMILES: CC(C#N)C1CCCO1
Rotational constants A, B, C (GHz): 2.39231, 1.39197, 1.14686
Dipole moment mu (Debye): 3.684
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1175.0544
Zero-point vibrational energy (Hartree): 0.171846
Internal energy at 0 K (Hartree): -403.17913
Internal energy at 298.15 K (Hartree): -403.170047
Enthalpy at 298.15 K (Hartree): -403.169103
Free energy at 298.15 K (Hartree): -403.213446
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1945.455485047
Atomization energy at 298.15 K (kcal/mol): -1957.5312682431
Atomization enthalpy at 298.15 K (kcal/mol): -1968.793172266
Atomization free energy at 298.15 K (kcal/mol): -1810.740597909