Molecule SMILES: CC12C3OC4C1C4(O)C23
Rotational constants A, B, C (GHz): 2.8966, 1.73677, 1.4282
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 954.2379
Zero-point vibrational energy (Hartree): 0.135778
Internal energy at 0 K (Hartree): -421.763778
Internal energy at 298.15 K (Hartree): -421.756577
Enthalpy at 298.15 K (Hartree): -421.755633
Free energy at 298.15 K (Hartree): -421.79492
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1697.4319252881
Atomization energy at 298.15 K (kcal/mol): -1708.02302219
Atomization enthalpy at 298.15 K (kcal/mol): -1717.505938198
Atomization free energy at 298.15 K (kcal/mol): -1580.833850489