Molecule SMILES: CC1C2OC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.51371, 1.34051, 1.21717
Dipole moment mu (Debye): 2.5679
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1126.8562
Zero-point vibrational energy (Hartree): 0.14602
Internal energy at 0 K (Hartree): -401.907589
Internal energy at 298.15 K (Hartree): -401.898907
Enthalpy at 298.15 K (Hartree): -401.897963
Free energy at 298.15 K (Hartree): -401.940606
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1775.403683592
Atomization energy at 298.15 K (kcal/mol): -1785.953992409
Atomization enthalpy at 298.15 K (kcal/mol): -1796.029904422
Atomization free energy at 298.15 K (kcal/mol): -1653.244624035