Molecule SMILES: OCC1CC1(O)CC#C
Rotational constants A, B, C (GHz): 4.8886, 0.77849, 0.75064
Dipole moment mu (Debye): 0.6634
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1533.3903
Zero-point vibrational energy (Hartree): 0.155855
Internal energy at 0 K (Hartree): -422.967245
Internal energy at 298.15 K (Hartree): -422.95707
Enthalpy at 298.15 K (Hartree): -422.956126
Free energy at 298.15 K (Hartree): -423.00267
Heat capacity at 298.15 K (cal/mol K): 37.298
Atomization energy at 0 K (kcal/mol): -1824.766679077
Atomization energy at 298.15 K (kcal/mol): -1835.2686697011
Atomization enthalpy at 298.15 K (kcal/mol): -1845.937577719
Atomization free energy at 298.15 K (kcal/mol): -1697.485263553