Molecule SMILES: CC1C(C#N)C2OC12C
Rotational constants A, B, C (GHz): 3.13187, 1.30963, 1.1046
Dipole moment mu (Debye): 5.3153
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1140.84
Zero-point vibrational energy (Hartree): 0.146108
Internal energy at 0 K (Hartree): -401.937277
Internal energy at 298.15 K (Hartree): -401.928381
Enthalpy at 298.15 K (Hartree): -401.927437
Free energy at 298.15 K (Hartree): -401.970685
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1794.033170784
Atomization energy at 298.15 K (kcal/mol): -1804.4491926751
Atomization enthalpy at 298.15 K (kcal/mol): -1814.525104688
Atomization free energy at 298.15 K (kcal/mol): -1672.119467246