Molecule SMILES: COC1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 5.57597, 0.95521, 0.94256
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1298.7123
Zero-point vibrational energy (Hartree): 0.158591
Internal energy at 0 K (Hartree): -422.932443
Internal energy at 298.15 K (Hartree): -422.92424
Enthalpy at 298.15 K (Hartree): -422.923296
Free energy at 298.15 K (Hartree): -422.965356
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1802.928110859
Atomization energy at 298.15 K (kcal/mol): -1814.667549231
Atomization enthalpy at 298.15 K (kcal/mol): -1825.336457249
Atomization free energy at 298.15 K (kcal/mol): -1674.070392727