Molecule SMILES: CC1(O)C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 2.92064, 1.64593, 1.22939
Dipole moment mu (Debye): 2.5315
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1049.6075
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -422.942492
Internal energy at 298.15 K (Hartree): -422.934032
Enthalpy at 298.15 K (Hartree): -422.933088
Free energy at 298.15 K (Hartree): -422.974721
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1809.2339488001
Atomization energy at 298.15 K (kcal/mol): -1820.812117359
Atomization enthalpy at 298.15 K (kcal/mol): -1831.481025377
Atomization free energy at 298.15 K (kcal/mol): -1679.947014512