Molecule SMILES: C#CC1OCOCC=C1
Rotational constants A, B, C (GHz): 3.48594, 1.19165, 0.94334
Dipole moment mu (Debye): 2.2093
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1219.8995
Zero-point vibrational energy (Hartree): 0.135337
Internal energy at 0 K (Hartree): -421.771827
Internal energy at 298.15 K (Hartree): -421.76356
Enthalpy at 298.15 K (Hartree): -421.762616
Free energy at 298.15 K (Hartree): -421.805169
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1702.482745229
Atomization energy at 298.15 K (kcal/mol): -1712.404917537
Atomization enthalpy at 298.15 K (kcal/mol): -1721.887833545
Atomization free energy at 298.15 K (kcal/mol): -1587.26519023