Molecule SMILES: CC12OC1(C)C1C(O)C21
Rotational constants A, B, C (GHz): 2.25852, 1.66513, 1.46533
Dipole moment mu (Debye): 0.6495
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1024.1936
Zero-point vibrational energy (Hartree): 0.156878
Internal energy at 0 K (Hartree): -422.975509
Internal energy at 298.15 K (Hartree): -422.966591
Enthalpy at 298.15 K (Hartree): -422.965647
Free energy at 298.15 K (Hartree): -423.008468
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1829.9524134531
Atomization energy at 298.15 K (kcal/mol): -1841.24318289
Atomization enthalpy at 298.15 K (kcal/mol): -1851.912090908
Atomization free energy at 298.15 K (kcal/mol): -1701.1235607351