Molecule SMILES: CC(C)C1OC(C)C1=O
Rotational constants A, B, C (GHz): 2.46755, 1.22382, 0.93915
Dipole moment mu (Debye): 0.996
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1343.4315
Zero-point vibrational energy (Hartree): 0.179427
Internal energy at 0 K (Hartree): -424.241087
Internal energy at 298.15 K (Hartree): -424.230919
Enthalpy at 298.15 K (Hartree): -424.229975
Free energy at 298.15 K (Hartree): -424.276418
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -1996.2623787411
Atomization energy at 298.15 K (kcal/mol): -2008.545867416
Atomization enthalpy at 298.15 K (kcal/mol): -2020.4007674441
Atomization free energy at 298.15 K (kcal/mol): -1855.551015599