Molecule SMILES: OC12C3CC=CC1OC23
Rotational constants A, B, C (GHz): 2.54894, 1.75447, 1.67556
Dipole moment mu (Debye): 0.821
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 916.7161
Zero-point vibrational energy (Hartree): 0.137197
Internal energy at 0 K (Hartree): -421.783973
Internal energy at 298.15 K (Hartree): -421.776973
Enthalpy at 298.15 K (Hartree): -421.776029
Free energy at 298.15 K (Hartree): -421.814969
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1710.1044695431
Atomization energy at 298.15 K (kcal/mol): -1720.821695754
Atomization enthalpy at 298.15 K (kcal/mol): -1730.304611762
Atomization free energy at 298.15 K (kcal/mol): -1593.4147784301