Molecule SMILES: CC1(O)C2CC3OC2C13
Rotational constants A, B, C (GHz): 3.21445, 1.64255, 1.40894
Dipole moment mu (Debye): 2.4362
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 971.1882
Zero-point vibrational energy (Hartree): 0.159999
Internal energy at 0 K (Hartree): -422.979422
Internal energy at 298.15 K (Hartree): -422.972065
Enthalpy at 298.15 K (Hartree): -422.971121
Free energy at 298.15 K (Hartree): -423.01062
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1832.4078561701
Atomization energy at 298.15 K (kcal/mol): -1844.6781671561
Atomization enthalpy at 298.15 K (kcal/mol): -1855.347075174
Atomization free energy at 298.15 K (kcal/mol): -1702.4739601031