Molecule SMILES: CC(OC1CCC1)C#N
Rotational constants A, B, C (GHz): 3.03444, 0.94029, 0.83343
Dipole moment mu (Debye): 3.4091
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1465.5978
Zero-point vibrational energy (Hartree): 0.16993
Internal energy at 0 K (Hartree): -403.147732
Internal energy at 298.15 K (Hartree): -403.138213
Enthalpy at 298.15 K (Hartree): -403.137269
Free energy at 298.15 K (Hartree): -403.183081
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1925.7529574651
Atomization energy at 298.15 K (kcal/mol): -1937.555146737
Atomization enthalpy at 298.15 K (kcal/mol): -1948.81705076
Atomization free energy at 298.15 K (kcal/mol): -1791.686287124