Molecule SMILES: CC(C)c1coc(=O)o1
Rotational constants A, B, C (GHz): 3.43489, 1.05891, 0.98334
Dipole moment mu (Debye): 4.8933
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1264.8937
Zero-point vibrational energy (Hartree): 0.135061
Internal energy at 0 K (Hartree): -459.02466
Internal energy at 298.15 K (Hartree): -459.016069
Enthalpy at 298.15 K (Hartree): -459.015125
Free energy at 298.15 K (Hartree): -459.058346
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1724.4618754631
Atomization energy at 298.15 K (kcal/mol): -1734.1801073461
Atomization enthalpy at 298.15 K (kcal/mol): -1743.6630233541
Atomization free energy at 298.15 K (kcal/mol): -1609.204159888