Molecule SMILES: CC1(CC1)OCCC#N
Rotational constants A, B, C (GHz): 4.33269, 0.68464, 0.65772
Dipole moment mu (Debye): 3.8934
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1736.1114
Zero-point vibrational energy (Hartree): 0.168848
Internal energy at 0 K (Hartree): -403.146644
Internal energy at 298.15 K (Hartree): -403.136703
Enthalpy at 298.15 K (Hartree): -403.135759
Free energy at 298.15 K (Hartree): -403.182581
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -1925.070227673
Atomization energy at 298.15 K (kcal/mol): -1936.6076081471
Atomization enthalpy at 298.15 K (kcal/mol): -1947.86951217
Atomization free energy at 298.15 K (kcal/mol): -1791.3725326241