Molecule SMILES: OC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.45387, 2.48434, 1.95812
Dipole moment mu (Debye): 1.1562
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 727.6721
Zero-point vibrational energy (Hartree): 0.131672
Internal energy at 0 K (Hartree): -383.700647
Internal energy at 298.15 K (Hartree): -383.694352
Enthalpy at 298.15 K (Hartree): -383.693407
Free energy at 298.15 K (Hartree): -383.730592
Heat capacity at 298.15 K (cal/mol K): 25.749
Atomization energy at 0 K (kcal/mol): -1561.6647055571
Atomization energy at 298.15 K (kcal/mol): -1571.93514536
Atomization enthalpy at 298.15 K (kcal/mol): -1580.825065363
Atomization free energy at 298.15 K (kcal/mol): -1453.4426208901