Molecule SMILES: OC(C#C)C1OCC=C1
Rotational constants A, B, C (GHz): 3.60509, 1.1148, 1.04299
Dipole moment mu (Debye): 2.0965
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1191.9884
Zero-point vibrational energy (Hartree): 0.134418
Internal energy at 0 K (Hartree): -421.782522
Internal energy at 298.15 K (Hartree): -421.773806
Enthalpy at 298.15 K (Hartree): -421.772861
Free energy at 298.15 K (Hartree): -421.816361
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1709.193953984
Atomization energy at 298.15 K (kcal/mol): -1718.8343747511
Atomization enthalpy at 298.15 K (kcal/mol): -1728.31666325
Atomization free energy at 298.15 K (kcal/mol): -1594.288270958