Molecule SMILES: C1CC1(C#N)C2COC2
Rotational constants A, B, C (GHz): 2.53914, 1.32031, 1.07918
Dipole moment mu (Debye): 4.7337
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1171.179
Zero-point vibrational energy (Hartree): 0.147967
Internal energy at 0 K (Hartree): -401.9242
Internal energy at 298.15 K (Hartree): -401.915709
Enthalpy at 298.15 K (Hartree): -401.914765
Free energy at 298.15 K (Hartree): -401.958006
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1785.827235591
Atomization energy at 298.15 K (kcal/mol): -1796.4973986271
Atomization enthalpy at 298.15 K (kcal/mol): -1806.57331064
Atomization free energy at 298.15 K (kcal/mol): -1664.163280635