Molecule SMILES: COCC1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.17122, 1.10748, 0.89447
Dipole moment mu (Debye): 1.2808
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1429.8928
Zero-point vibrational energy (Hartree): 0.179587
Internal energy at 0 K (Hartree): -387.033761
Internal energy at 298.15 K (Hartree): -387.023249
Enthalpy at 298.15 K (Hartree): -387.022305
Free energy at 298.15 K (Hartree): -387.069787
Heat capacity at 298.15 K (cal/mol K): 37.732
Atomization energy at 0 K (kcal/mol): -2002.8393005701
Atomization energy at 298.15 K (kcal/mol): -2014.907553658
Atomization enthalpy at 298.15 K (kcal/mol): -2026.762453686
Atomization free energy at 298.15 K (kcal/mol): -1862.8200798551