Molecule SMILES: CC1CC2OC2C1C#N
Rotational constants A, B, C (GHz): 2.23911, 1.78404, 1.18839
Dipole moment mu (Debye): 5.2869
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1066.036
Zero-point vibrational energy (Hartree): 0.148498
Internal energy at 0 K (Hartree): -401.956521
Internal energy at 298.15 K (Hartree): -401.948376
Enthalpy at 298.15 K (Hartree): -401.947432
Free energy at 298.15 K (Hartree): -401.989772
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1806.1089539801
Atomization energy at 298.15 K (kcal/mol): -1816.99623513
Atomization enthalpy at 298.15 K (kcal/mol): -1827.072147143
Atomization free energy at 298.15 K (kcal/mol): -1684.096731529