Molecule SMILES: O=C1OCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.81593, 1.0064, 0.82762
Dipole moment mu (Debye): 5.014
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1312.3115
Zero-point vibrational energy (Hartree): 0.111961
Internal energy at 0 K (Hartree): -457.778675
Internal energy at 298.15 K (Hartree): -457.77046
Enthalpy at 298.15 K (Hartree): -457.769516
Free energy at 298.15 K (Hartree): -457.81257
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1570.4466940121
Atomization energy at 298.15 K (kcal/mol): -1578.6237637911
Atomization enthalpy at 298.15 K (kcal/mol): -1586.920687789
Atomization free energy at 298.15 K (kcal/mol): -1468.69108959