Molecule SMILES: OCCC1CC1(O)C#C
Rotational constants A, B, C (GHz): 4.1317, 0.72926, 0.699
Dipole moment mu (Debye): 2.2218
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1640.5357
Zero-point vibrational energy (Hartree): 0.155743
Internal energy at 0 K (Hartree): -422.964967
Internal energy at 298.15 K (Hartree): -422.954674
Enthalpy at 298.15 K (Hartree): -422.95373
Free energy at 298.15 K (Hartree): -423.000539
Heat capacity at 298.15 K (cal/mol K): 37.496
Atomization energy at 0 K (kcal/mol): -1823.3372135751
Atomization energy at 298.15 K (kcal/mol): -1833.7651581371
Atomization enthalpy at 298.15 K (kcal/mol): -1844.434066155
Atomization free energy at 298.15 K (kcal/mol): -1696.1480418741