Molecule SMILES: C#CC12CCOCC1O2
Rotational constants A, B, C (GHz): 3.44305, 1.31251, 1.09952
Dipole moment mu (Debye): 2.2671
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1108.7158
Zero-point vibrational energy (Hartree): 0.135648
Internal energy at 0 K (Hartree): -421.773938
Internal energy at 298.15 K (Hartree): -421.766067
Enthalpy at 298.15 K (Hartree): -421.765123
Free energy at 298.15 K (Hartree): -421.806191
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1703.8074167281
Atomization energy at 298.15 K (kcal/mol): -1713.9780826001
Atomization enthalpy at 298.15 K (kcal/mol): -1723.4609986081
Atomization free energy at 298.15 K (kcal/mol): -1587.9065044281