Molecule SMILES: OC12C3OCC1C=CC23
Rotational constants A, B, C (GHz): 2.34386, 2.06691, 1.74775
Dipole moment mu (Debye): 1.2229
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 877.1039
Zero-point vibrational energy (Hartree): 0.137584
Internal energy at 0 K (Hartree): -421.806308
Internal energy at 298.15 K (Hartree): -421.799505
Enthalpy at 298.15 K (Hartree): -421.79856
Free energy at 298.15 K (Hartree): -421.837005
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1724.1198830581
Atomization energy at 298.15 K (kcal/mol): -1734.960728542
Atomization enthalpy at 298.15 K (kcal/mol): -1744.443017041
Atomization free energy at 298.15 K (kcal/mol): -1607.242566754