Molecule SMILES: CC1CC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.36756, 1.19806, 1.02542
Dipole moment mu (Debye): 5.1341
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1189.5816
Zero-point vibrational energy (Hartree): 0.148587
Internal energy at 0 K (Hartree): -401.96317
Internal energy at 298.15 K (Hartree): -401.955052
Enthalpy at 298.15 K (Hartree): -401.954108
Free energy at 298.15 K (Hartree): -401.995987
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1810.281261321
Atomization energy at 298.15 K (kcal/mol): -1821.1854852141
Atomization enthalpy at 298.15 K (kcal/mol): -1831.261397227
Atomization free energy at 298.15 K (kcal/mol): -1687.9966999641