Molecule SMILES: CC12OC1C(O)C2(C)C
Rotational constants A, B, C (GHz): 2.10698, 1.7144, 1.30924
Dipole moment mu (Debye): 2.1487
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1097.8979
Zero-point vibrational energy (Hartree): 0.179723
Internal energy at 0 K (Hartree): -424.203206
Internal energy at 298.15 K (Hartree): -424.193551
Enthalpy at 298.15 K (Hartree): -424.192607
Free energy at 298.15 K (Hartree): -424.236731
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -1972.4917103121
Atomization energy at 298.15 K (kcal/mol): -1985.0971111041
Atomization enthalpy at 298.15 K (kcal/mol): -1996.952011132
Atomization free energy at 298.15 K (kcal/mol): -1830.647065916