Molecule SMILES: CC#CCCC1(C)CO1
Rotational constants A, B, C (GHz): 4.66113, 0.59374, 0.5682
Dipole moment mu (Debye): 1.8033
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 2024.1003
Zero-point vibrational energy (Hartree): 0.179333
Internal energy at 0 K (Hartree): -387.055948
Internal energy at 298.15 K (Hartree): -387.045086
Enthalpy at 298.15 K (Hartree): -387.044142
Free energy at 298.15 K (Hartree): -387.094048
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -2016.7618427531
Atomization energy at 298.15 K (kcal/mol): -2028.6104676911
Atomization enthalpy at 298.15 K (kcal/mol): -2040.465367719
Atomization free energy at 298.15 K (kcal/mol): -1878.0440757041