Molecule SMILES: CCC12CC(O1)C2OC
Rotational constants A, B, C (GHz): 3.04163, 1.15429, 0.98591
Dipole moment mu (Debye): 2.2509
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1314.774
Zero-point vibrational energy (Hartree): 0.180318
Internal energy at 0 K (Hartree): -424.151688
Internal energy at 298.15 K (Hartree): -424.142215
Enthalpy at 298.15 K (Hartree): -424.14127
Free energy at 298.15 K (Hartree): -424.186404
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -1940.16370165
Atomization energy at 298.15 K (kcal/mol): -1952.8833090801
Atomization enthalpy at 298.15 K (kcal/mol): -1964.7375815991
Atomization free energy at 298.15 K (kcal/mol): -1799.066420473