Molecule SMILES: CC1CN=COC1C#C
Rotational constants A, B, C (GHz): 2.0872, 1.73507, 1.25986
Dipole moment mu (Debye): 2.1275
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1071.5951
Zero-point vibrational energy (Hartree): 0.147634
Internal energy at 0 K (Hartree): -401.927997
Internal energy at 298.15 K (Hartree): -401.919458
Enthalpy at 298.15 K (Hartree): -401.918514
Free energy at 298.15 K (Hartree): -401.960998
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1788.209887264
Atomization energy at 298.15 K (kcal/mol): -1798.8499298681
Atomization enthalpy at 298.15 K (kcal/mol): -1808.925841881
Atomization free energy at 298.15 K (kcal/mol): -1666.040787563