Molecule SMILES: OCC#CC1CCCO1
Rotational constants A, B, C (GHz): 3.38664, 0.76921, 0.73734
Dipole moment mu (Debye): 1.9505
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1619.5744
Zero-point vibrational energy (Hartree): 0.159299
Internal energy at 0 K (Hartree): -422.992168
Internal energy at 298.15 K (Hartree): -422.982557
Enthalpy at 298.15 K (Hartree): -422.981613
Free energy at 298.15 K (Hartree): -423.029538
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1840.4060858841
Atomization energy at 298.15 K (kcal/mol): -1851.2619915841
Atomization enthalpy at 298.15 K (kcal/mol): -1861.930899602
Atomization free energy at 298.15 K (kcal/mol): -1714.3451753651