Molecule SMILES: CC12C(O)C1C1CC2O1
Rotational constants A, B, C (GHz): 2.34592, 1.94186, 1.39998
Dipole moment mu (Debye): 2.1113
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 986.3063
Zero-point vibrational energy (Hartree): 0.160015
Internal energy at 0 K (Hartree): -422.963936
Internal energy at 298.15 K (Hartree): -422.956251
Enthalpy at 298.15 K (Hartree): -422.955307
Free energy at 298.15 K (Hartree): -422.99554
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1822.6902517961
Atomization energy at 298.15 K (kcal/mol): -1834.75473983
Atomization enthalpy at 298.15 K (kcal/mol): -1845.423647848
Atomization free energy at 298.15 K (kcal/mol): -1693.011124383