Molecule SMILES: CC1(C)C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.44634, 1.73799, 1.30055
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1038.9767
Zero-point vibrational energy (Hartree): 0.15611
Internal energy at 0 K (Hartree): -422.93548
Internal energy at 298.15 K (Hartree): -422.926588
Enthalpy at 298.15 K (Hartree): -422.925644
Free energy at 298.15 K (Hartree): -422.968246
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -1804.8338556921
Atomization energy at 298.15 K (kcal/mol): -1816.140940363
Atomization enthalpy at 298.15 K (kcal/mol): -1826.809848381
Atomization free energy at 298.15 K (kcal/mol): -1675.8838937371