Molecule SMILES: CCCC1(C)OC1C#C
Rotational constants A, B, C (GHz): 2.13879, 1.10065, 0.82219
Dipole moment mu (Debye): 1.6934
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1488.3605
Zero-point vibrational energy (Hartree): 0.178722
Internal energy at 0 K (Hartree): -387.04923
Internal energy at 298.15 K (Hartree): -387.038711
Enthalpy at 298.15 K (Hartree): -387.037767
Free energy at 298.15 K (Hartree): -387.085133
Heat capacity at 298.15 K (cal/mol K): 38.355
Atomization energy at 0 K (kcal/mol): -2012.5462372911
Atomization energy at 298.15 K (kcal/mol): -2024.610097816
Atomization enthalpy at 298.15 K (kcal/mol): -2036.464997844
Atomization free energy at 298.15 K (kcal/mol): -1872.449832969