Molecule SMILES: CCC1CC(C)(O1)C=O
Rotational constants A, B, C (GHz): 3.18618, 0.96633, 0.89888
Dipole moment mu (Debye): 2.1413
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1418.8207
Zero-point vibrational energy (Hartree): 0.179414
Internal energy at 0 K (Hartree): -424.233252
Internal energy at 298.15 K (Hartree): -424.223156
Enthalpy at 298.15 K (Hartree): -424.222212
Free energy at 298.15 K (Hartree): -424.268955
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -1991.3458457261
Atomization energy at 298.15 K (kcal/mol): -2003.6745150491
Atomization enthalpy at 298.15 K (kcal/mol): -2015.5294150771
Atomization free energy at 298.15 K (kcal/mol): -1850.8679159321