Molecule SMILES: CC1C2C3OC3C12C#N
Rotational constants A, B, C (GHz): 2.79837, 1.50762, 1.21033
Dipole moment mu (Debye): 3.5171
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1040.9027
Zero-point vibrational energy (Hartree): 0.123325
Internal energy at 0 K (Hartree): -400.679362
Internal energy at 298.15 K (Hartree): -400.67136
Enthalpy at 298.15 K (Hartree): -400.670415
Free energy at 298.15 K (Hartree): -400.71239
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1632.5318069631
Atomization energy at 298.15 K (kcal/mol): -1641.731716412
Atomization enthalpy at 298.15 K (kcal/mol): -1650.621008906
Atomization free energy at 298.15 K (kcal/mol): -1523.7506117771