Molecule SMILES: CC1C2(C)OCC12C#N
Rotational constants A, B, C (GHz): 2.17668, 1.4375, 1.27874
Dipole moment mu (Debye): 3.2449
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1116.3829
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -401.934586
Internal energy at 298.15 K (Hartree): -401.925643
Enthalpy at 298.15 K (Hartree): -401.924699
Free energy at 298.15 K (Hartree): -401.967947
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -1792.3445440651
Atomization energy at 298.15 K (kcal/mol): -1802.731073033
Atomization enthalpy at 298.15 K (kcal/mol): -1812.806985046
Atomization free energy at 298.15 K (kcal/mol): -1670.401347604