Molecule SMILES: CN=COC1CC1C#C
Rotational constants A, B, C (GHz): 2.68778, 1.02422, 0.80021
Dipole moment mu (Debye): 2.6811
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1455.3832
Zero-point vibrational energy (Hartree): 0.144481
Internal energy at 0 K (Hartree): -401.888931
Internal energy at 298.15 K (Hartree): -401.879265
Enthalpy at 298.15 K (Hartree): -401.878321
Free energy at 298.15 K (Hartree): -401.924174
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -1763.69562067
Atomization energy at 298.15 K (kcal/mol): -1773.628460631
Atomization enthalpy at 298.15 K (kcal/mol): -1783.704372644
Atomization free energy at 298.15 K (kcal/mol): -1642.933396147