Molecule SMILES: CC(C#C)C1OCC1O
Rotational constants A, B, C (GHz): 2.35885, 1.42585, 0.98096
Dipole moment mu (Debye): 1.5698
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1221.9934
Zero-point vibrational energy (Hartree): 0.157067
Internal energy at 0 K (Hartree): -422.971682
Internal energy at 298.15 K (Hartree): -422.962129
Enthalpy at 298.15 K (Hartree): -422.961185
Free energy at 298.15 K (Hartree): -423.00619
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -1827.5509365101
Atomization energy at 298.15 K (kcal/mol): -1838.4432377321
Atomization enthalpy at 298.15 K (kcal/mol): -1849.11214575
Atomization free energy at 298.15 K (kcal/mol): -1699.6940952331