Molecule SMILES: OC12CC1COC2C#N
Rotational constants A, B, C (GHz): 2.46632, 1.63137, 1.21371
Dipole moment mu (Debye): 3.7935
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1029.4415
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -437.878112
Internal energy at 298.15 K (Hartree): -437.870251
Enthalpy at 298.15 K (Hartree): -437.869307
Free energy at 298.15 K (Hartree): -437.910448
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1620.5733679501
Atomization energy at 298.15 K (kcal/mol): -1629.8611286591
Atomization enthalpy at 298.15 K (kcal/mol): -1638.751048662
Atomization free energy at 298.15 K (kcal/mol): -1511.101912864