Molecule SMILES: CC1C(OC1C#N)C#C
Rotational constants A, B, C (GHz): 3.69212, 1.05509, 0.8861
Dipole moment mu (Debye): 4.2242
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1273.3378
Zero-point vibrational energy (Hartree): 0.122256
Internal energy at 0 K (Hartree): -400.704586
Internal energy at 298.15 K (Hartree): -400.695576
Enthalpy at 298.15 K (Hartree): -400.694632
Free energy at 298.15 K (Hartree): -400.738953
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1648.3600939791
Atomization energy at 298.15 K (kcal/mol): -1656.927474356
Atomization enthalpy at 298.15 K (kcal/mol): -1665.817394359
Atomization free energy at 298.15 K (kcal/mol): -1540.419133344