Molecule SMILES: OC12CCOC1C2C#C
Rotational constants A, B, C (GHz): 2.2791, 1.63674, 1.30023
Dipole moment mu (Debye): 2.0894
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1034.86
Zero-point vibrational energy (Hartree): 0.134872
Internal energy at 0 K (Hartree): -421.771411
Internal energy at 298.15 K (Hartree): -421.763044
Enthalpy at 298.15 K (Hartree): -421.7621
Free energy at 298.15 K (Hartree): -421.804122
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1702.2217014851
Atomization energy at 298.15 K (kcal/mol): -1712.081122893
Atomization enthalpy at 298.15 K (kcal/mol): -1721.564038901
Atomization free energy at 298.15 K (kcal/mol): -1586.6081883071