Molecule SMILES: CC12C3OC1(C)C(O)C23
Rotational constants A, B, C (GHz): 2.04515, 1.77043, 1.61383
Dipole moment mu (Debye): 0.9916
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1004.1735
Zero-point vibrational energy (Hartree): 0.157463
Internal energy at 0 K (Hartree): -422.965376
Internal energy at 298.15 K (Hartree): -422.956742
Enthalpy at 298.15 K (Hartree): -422.955798
Free energy at 298.15 K (Hartree): -422.997968
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1823.5938647561
Atomization energy at 298.15 K (kcal/mol): -1835.0628467491
Atomization enthalpy at 298.15 K (kcal/mol): -1845.731754767
Atomization free energy at 298.15 K (kcal/mol): -1694.534716235