Molecule SMILES: CC1OC(C#N)C1C#C
Rotational constants A, B, C (GHz): 1.8876, 1.74181, 1.17363
Dipole moment mu (Debye): 4.0765
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1093.4625
Zero-point vibrational energy (Hartree): 0.122255
Internal energy at 0 K (Hartree): -400.706473
Internal energy at 298.15 K (Hartree): -400.697515
Enthalpy at 298.15 K (Hartree): -400.696571
Free energy at 298.15 K (Hartree): -400.740843
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1649.5442034621
Atomization energy at 298.15 K (kcal/mol): -1658.144214307
Atomization enthalpy at 298.15 K (kcal/mol): -1667.03413431
Atomization free energy at 298.15 K (kcal/mol): -1541.605125354