Molecule SMILES: OCC1(O)CC1C#C
Rotational constants A, B, C (GHz): 3.42175, 1.4459, 1.2051
Dipole moment mu (Debye): 2.0301
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1015.7605
Zero-point vibrational energy (Hartree): 0.127781
Internal energy at 0 K (Hartree): -383.682797
Internal energy at 298.15 K (Hartree): -383.674126
Enthalpy at 298.15 K (Hartree): -383.673182
Free energy at 298.15 K (Hartree): -383.71564
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1550.463669907
Atomization energy at 298.15 K (kcal/mol): -1559.243148326
Atomization enthalpy at 298.15 K (kcal/mol): -1568.133695838
Atomization free energy at 298.15 K (kcal/mol): -1444.0601063221