Molecule SMILES: CC1OC2C(O)C12C#C
Rotational constants A, B, C (GHz): 2.35853, 1.452, 1.23305
Dipole moment mu (Debye): 1.0533
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1092.4062
Zero-point vibrational energy (Hartree): 0.133635
Internal energy at 0 K (Hartree): -421.747096
Internal energy at 298.15 K (Hartree): -421.738449
Enthalpy at 298.15 K (Hartree): -421.737505
Free energy at 298.15 K (Hartree): -421.779927
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1686.9638201501
Atomization energy at 298.15 K (kcal/mol): -1696.6475390381
Atomization enthalpy at 298.15 K (kcal/mol): -1706.130455046
Atomization free energy at 298.15 K (kcal/mol): -1571.425608052