Molecule SMILES: CC1(O)C2C3COC2C13
Rotational constants A, B, C (GHz): 3.80196, 1.43444, 1.21037
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1052.52
Zero-point vibrational energy (Hartree): 0.159716
Internal energy at 0 K (Hartree): -422.98028
Internal energy at 298.15 K (Hartree): -422.972734
Enthalpy at 298.15 K (Hartree): -422.97179
Free energy at 298.15 K (Hartree): -423.011683
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1832.9462588921
Atomization energy at 298.15 K (kcal/mol): -1845.0979706771
Atomization enthalpy at 298.15 K (kcal/mol): -1855.766878695
Atomization free energy at 298.15 K (kcal/mol): -1703.14100217