Molecule SMILES: CCCC1OC1(C)C#C
Rotational constants A, B, C (GHz): 4.12491, 0.7413, 0.69229
Dipole moment mu (Debye): 1.7315
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1718.9104
Zero-point vibrational energy (Hartree): 0.178577
Internal energy at 0 K (Hartree): -387.048382
Internal energy at 298.15 K (Hartree): -387.037735
Enthalpy at 298.15 K (Hartree): -387.036791
Free energy at 298.15 K (Hartree): -387.084504
Heat capacity at 298.15 K (cal/mol K): 38.497
Atomization energy at 0 K (kcal/mol): -2012.0141096591
Atomization energy at 298.15 K (kcal/mol): -2023.9976490321
Atomization enthalpy at 298.15 K (kcal/mol): -2035.85254906
Atomization free energy at 298.15 K (kcal/mol): -1872.055129808