Molecule SMILES: CC12OC3(C)C1C2C3=O
Rotational constants A, B, C (GHz): 2.89868, 1.6213, 1.25306
Dipole moment mu (Debye): 3.5655
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1033.9706
Zero-point vibrational energy (Hartree): 0.133453
Internal energy at 0 K (Hartree): -421.792689
Internal energy at 298.15 K (Hartree): -421.784433
Enthalpy at 298.15 K (Hartree): -421.783489
Free energy at 298.15 K (Hartree): -421.825132
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1715.5738379871
Atomization energy at 298.15 K (kcal/mol): -1725.5029128941
Atomization enthalpy at 298.15 K (kcal/mol): -1734.985828902
Atomization free energy at 298.15 K (kcal/mol): -1599.792152397