Molecule SMILES: CC1OC2CC12OC=O
Rotational constants A, B, C (GHz): 3.16314, 1.10997, 0.95399
Dipole moment mu (Debye): 2.5674
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1242.141
Zero-point vibrational energy (Hartree): 0.133487
Internal energy at 0 K (Hartree): -458.935793
Internal energy at 298.15 K (Hartree): -458.927185
Enthalpy at 298.15 K (Hartree): -458.926241
Free energy at 298.15 K (Hartree): -458.96954
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1668.6970331601
Atomization energy at 298.15 K (kcal/mol): -1678.40459739
Atomization enthalpy at 298.15 K (kcal/mol): -1687.887513398
Atomization free energy at 298.15 K (kcal/mol): -1553.477595634