Molecule SMILES: CC1(CO)OC2COC12
Rotational constants A, B, C (GHz): 3.4402, 1.26481, 1.14941
Dipole moment mu (Debye): 1.9303
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1121.2828
Zero-point vibrational energy (Hartree): 0.158397
Internal energy at 0 K (Hartree): -460.117453
Internal energy at 298.15 K (Hartree): -460.108946
Enthalpy at 298.15 K (Hartree): -460.108002
Free energy at 298.15 K (Hartree): -460.150437
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1782.3476981861
Atomization energy at 298.15 K (kcal/mol): -1793.895746313
Atomization enthalpy at 298.15 K (kcal/mol): -1804.564654331
Atomization free energy at 298.15 K (kcal/mol): -1653.2785095211