Molecule SMILES: CC12C(O)C1C1CC21O
Rotational constants A, B, C (GHz): 2.28711, 1.73947, 1.29503
Dipole moment mu (Debye): 0.9052
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1048.3717
Zero-point vibrational energy (Hartree): 0.15728
Internal energy at 0 K (Hartree): -422.94232
Internal energy at 298.15 K (Hartree): -422.933514
Enthalpy at 298.15 K (Hartree): -422.93257
Free energy at 298.15 K (Hartree): -422.97496
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1809.1260172521
Atomization energy at 298.15 K (kcal/mol): -1820.487067697
Atomization enthalpy at 298.15 K (kcal/mol): -1831.155975715
Atomization free energy at 298.15 K (kcal/mol): -1680.096989163