Molecule SMILES: CC1OC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.56594, 1.65402, 1.23329
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1040.7194
Zero-point vibrational energy (Hartree): 0.148915
Internal energy at 0 K (Hartree): -401.948885
Internal energy at 298.15 K (Hartree): -401.941159
Enthalpy at 298.15 K (Hartree): -401.940214
Free energy at 298.15 K (Hartree): -401.980879
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1801.3172952561
Atomization energy at 298.15 K (kcal/mol): -1812.4675026771
Atomization enthalpy at 298.15 K (kcal/mol): -1822.542787181
Atomization free energy at 298.15 K (kcal/mol): -1678.516293992