Molecule SMILES: CC(C)C1OC2CC12O
Rotational constants A, B, C (GHz): 2.5594, 1.32404, 1.03135
Dipole moment mu (Debye): 2.1602
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1244.2495
Zero-point vibrational energy (Hartree): 0.18008
Internal energy at 0 K (Hartree): -424.184138
Internal energy at 298.15 K (Hartree): -424.174533
Enthalpy at 298.15 K (Hartree): -424.173589
Free energy at 298.15 K (Hartree): -424.218301
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -1960.5263687001
Atomization energy at 298.15 K (kcal/mol): -1973.163144942
Atomization enthalpy at 298.15 K (kcal/mol): -1985.01804497
Atomization free energy at 298.15 K (kcal/mol): -1819.082075046