Molecule SMILES: OCC12CC(C1O)C2O
Rotational constants A, B, C (GHz): 2.04206, 1.59283, 1.27967
Dipole moment mu (Debye): 3.9674
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1087.2866
Zero-point vibrational energy (Hartree): 0.158529
Internal energy at 0 K (Hartree): -460.097328
Internal energy at 298.15 K (Hartree): -460.088392
Enthalpy at 298.15 K (Hartree): -460.087448
Free energy at 298.15 K (Hartree): -460.130533
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1769.7190795611
Atomization energy at 298.15 K (kcal/mol): -1780.997926327
Atomization enthalpy at 298.15 K (kcal/mol): -1791.666834345
Atomization free energy at 298.15 K (kcal/mol): -1640.7885703851