Molecule SMILES: CC(C)C12COCC1O2
Rotational constants A, B, C (GHz): 2.97814, 1.19266, 1.16071
Dipole moment mu (Debye): 2.4572
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1207.5951
Zero-point vibrational energy (Hartree): 0.181724
Internal energy at 0 K (Hartree): -424.218442
Internal energy at 298.15 K (Hartree): -424.209342
Enthalpy at 298.15 K (Hartree): -424.208398
Free energy at 298.15 K (Hartree): -424.252408
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1982.0524374361
Atomization energy at 298.15 K (kcal/mol): -1995.0061057231
Atomization enthalpy at 298.15 K (kcal/mol): -2006.861005751
Atomization free energy at 298.15 K (kcal/mol): -1840.4845245091