Molecule SMILES: CC1OC1CC#CC#N
Rotational constants A, B, C (GHz): 6.68969, 0.57247, 0.55118
Dipole moment mu (Debye): 6.3547
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1927.5324
Zero-point vibrational energy (Hartree): 0.122508
Internal energy at 0 K (Hartree): -400.718622
Internal energy at 298.15 K (Hartree): -400.709304
Enthalpy at 298.15 K (Hartree): -400.70836
Free energy at 298.15 K (Hartree): -400.754153
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1657.167810303
Atomization energy at 298.15 K (kcal/mol): -1665.541917908
Atomization enthalpy at 298.15 K (kcal/mol): -1674.431837911
Atomization free energy at 298.15 K (kcal/mol): -1549.957270144