Molecule SMILES: OCCC1(CC1O)C#C
Rotational constants A, B, C (GHz): 1.88754, 1.21287, 0.85056
Dipole moment mu (Debye): 2.3522
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1393.2541
Zero-point vibrational energy (Hartree): 0.155832
Internal energy at 0 K (Hartree): -422.96459
Internal energy at 298.15 K (Hartree): -422.954277
Enthalpy at 298.15 K (Hartree): -422.953333
Free energy at 298.15 K (Hartree): -422.999977
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -1823.1006426821
Atomization energy at 298.15 K (kcal/mol): -1833.5160370641
Atomization enthalpy at 298.15 K (kcal/mol): -1844.184945082
Atomization free energy at 298.15 K (kcal/mol): -1695.795381816