Molecule SMILES: CC12C3C4C3C1(O)C24O
Rotational constants A, B, C (GHz): 1.98232, 1.84924, 1.78396
Dipole moment mu (Debye): 2.1477
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 944.7397
Zero-point vibrational energy (Hartree): 0.133324
Internal energy at 0 K (Hartree): -421.705456
Internal energy at 298.15 K (Hartree): -421.697132
Enthalpy at 298.15 K (Hartree): -421.696188
Free energy at 298.15 K (Hartree): -421.737761
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1660.8343453901
Atomization energy at 298.15 K (kcal/mol): -1670.7207496851
Atomization enthalpy at 298.15 K (kcal/mol): -1680.203665693
Atomization free energy at 298.15 K (kcal/mol): -1544.9660635581