Molecule SMILES: OCC1(O)CCC1C#C
Rotational constants A, B, C (GHz): 2.24608, 1.3162, 1.08892
Dipole moment mu (Debye): 2.127
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1200.3769
Zero-point vibrational energy (Hartree): 0.157071
Internal energy at 0 K (Hartree): -422.977928
Internal energy at 298.15 K (Hartree): -422.968402
Enthalpy at 298.15 K (Hartree): -422.967458
Free energy at 298.15 K (Hartree): -423.011931
Heat capacity at 298.15 K (cal/mol K): 36.207
Atomization energy at 0 K (kcal/mol): -1831.4703577241
Atomization energy at 298.15 K (kcal/mol): -1842.3796016891
Atomization enthalpy at 298.15 K (kcal/mol): -1853.048509707
Atomization free energy at 298.15 K (kcal/mol): -1703.296624402