Molecule SMILES: C1C23COC12C=CCO3
Rotational constants A, B, C (GHz): 3.00728, 1.82213, 1.49761
Dipole moment mu (Debye): 1.7082
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 916.212
Zero-point vibrational energy (Hartree): 0.136821
Internal energy at 0 K (Hartree): -421.766186
Internal energy at 298.15 K (Hartree): -421.759209
Enthalpy at 298.15 K (Hartree): -421.758265
Free energy at 298.15 K (Hartree): -421.797376
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1698.9429669601
Atomization energy at 298.15 K (kcal/mol): -1709.674625878
Atomization enthalpy at 298.15 K (kcal/mol): -1719.157541886
Atomization free energy at 298.15 K (kcal/mol): -1582.375012593