Molecule SMILES: COCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.71634, 0.673, 0.64662
Dipole moment mu (Debye): 1.3886
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1772.1878
Zero-point vibrational energy (Hartree): 0.180617
Internal energy at 0 K (Hartree): -387.034783
Internal energy at 298.15 K (Hartree): -387.024834
Enthalpy at 298.15 K (Hartree): -387.02389
Free energy at 298.15 K (Hartree): -387.070326
Heat capacity at 298.15 K (cal/mol K): 36.12
Atomization energy at 0 K (kcal/mol): -2003.4806147681
Atomization energy at 298.15 K (kcal/mol): -2015.902155423
Atomization enthalpy at 298.15 K (kcal/mol): -2027.757055451
Atomization free energy at 298.15 K (kcal/mol): -1863.1583072061