Molecule SMILES: COCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.27956, 1.0275, 0.74826
Dipole moment mu (Debye): 1.472
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1567.0077
Zero-point vibrational energy (Hartree): 0.179838
Internal energy at 0 K (Hartree): -387.027829
Internal energy at 298.15 K (Hartree): -387.017488
Enthalpy at 298.15 K (Hartree): -387.016544
Free energy at 298.15 K (Hartree): -387.063846
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -1999.116917182
Atomization energy at 298.15 K (kcal/mol): -2011.292474309
Atomization enthalpy at 298.15 K (kcal/mol): -2023.147374337
Atomization free energy at 298.15 K (kcal/mol): -1859.0920488861