Molecule SMILES: OC12CC3OC4C(C14)C23
Rotational constants A, B, C (GHz): 3.09337, 2.02486, 1.61227
Dipole moment mu (Debye): 1.4419
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 852.9164
Zero-point vibrational energy (Hartree): 0.137591
Internal energy at 0 K (Hartree): -421.773857
Internal energy at 298.15 K (Hartree): -421.76757
Enthalpy at 298.15 K (Hartree): -421.766625
Free energy at 298.15 K (Hartree): -421.804
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1703.7565884991
Atomization energy at 298.15 K (kcal/mol): -1714.921228627
Atomization enthalpy at 298.15 K (kcal/mol): -1724.403517126
Atomization free energy at 298.15 K (kcal/mol): -1586.531632209