Molecule SMILES: CC1OC2C(CC#N)C12
Rotational constants A, B, C (GHz): 2.72788, 1.30715, 1.05863
Dipole moment mu (Debye): 3.4192
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1162.7088
Zero-point vibrational energy (Hartree): 0.147373
Internal energy at 0 K (Hartree): -401.920971
Internal energy at 298.15 K (Hartree): -401.912531
Enthalpy at 298.15 K (Hartree): -401.911587
Free energy at 298.15 K (Hartree): -401.954346
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1783.8010090301
Atomization energy at 298.15 K (kcal/mol): -1794.503175025
Atomization enthalpy at 298.15 K (kcal/mol): -1804.579087038
Atomization free energy at 298.15 K (kcal/mol): -1661.866597695