Molecule SMILES: CCC12CC1OC(C)O2
Rotational constants A, B, C (GHz): 3.01188, 1.2444, 1.02101
Dipole moment mu (Debye): 1.0329
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1264.7179
Zero-point vibrational energy (Hartree): 0.181224
Internal energy at 0 K (Hartree): -424.221376
Internal energy at 298.15 K (Hartree): -424.212279
Enthalpy at 298.15 K (Hartree): -424.211335
Free energy at 298.15 K (Hartree): -424.255126
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1983.8935488421
Atomization energy at 298.15 K (kcal/mol): -1996.8490996561
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7039996841
Atomization free energy at 298.15 K (kcal/mol): -1842.1900939711