Molecule SMILES: COCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.62838, 1.8497, 1.30267
Dipole moment mu (Debye): 1.3514
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 981.9382
Zero-point vibrational energy (Hartree): 0.140324
Internal energy at 0 K (Hartree): -363.780422
Internal energy at 298.15 K (Hartree): -363.771663
Enthalpy at 298.15 K (Hartree): -363.770719
Free energy at 298.15 K (Hartree): -363.814146
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1599.453297537
Atomization energy at 298.15 K (kcal/mol): -1609.066107908
Atomization enthalpy at 298.15 K (kcal/mol): -1618.549651425
Atomization free energy at 298.15 K (kcal/mol): -1486.865005248