Molecule SMILES: OC12C3OC1CC23C#C
Rotational constants A, B, C (GHz): 2.81368, 1.5393, 1.28397
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 999.8562
Zero-point vibrational energy (Hartree): 0.110949
Internal energy at 0 K (Hartree): -420.513679
Internal energy at 298.15 K (Hartree): -420.506075
Enthalpy at 298.15 K (Hartree): -420.505131
Free energy at 298.15 K (Hartree): -420.545464
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1540.8351718111
Atomization energy at 298.15 K (kcal/mol): -1549.396277098
Atomization enthalpy at 298.15 K (kcal/mol): -1557.693201096
Atomization free energy at 298.15 K (kcal/mol): -1438.011547071