Molecule SMILES: OC1C2OCC12CC#C
Rotational constants A, B, C (GHz): 3.02388, 1.13819, 1.03335
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1200.5814
Zero-point vibrational energy (Hartree): 0.134068
Internal energy at 0 K (Hartree): -421.734586
Internal energy at 298.15 K (Hartree): -421.725991
Enthalpy at 298.15 K (Hartree): -421.725047
Free energy at 298.15 K (Hartree): -421.768232
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1679.11368256
Atomization energy at 298.15 K (kcal/mol): -1688.830031916
Atomization enthalpy at 298.15 K (kcal/mol): -1698.312947924
Atomization free energy at 298.15 K (kcal/mol): -1564.086890297