Molecule SMILES: CC(O)C1(C)OC1CO
Rotational constants A, B, C (GHz): 2.55317, 0.99589, 0.908
Dipole moment mu (Debye): 1.7791
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1415.0985
Zero-point vibrational energy (Hartree): 0.178445
Internal energy at 0 K (Hartree): -461.336643
Internal energy at 298.15 K (Hartree): -461.325617
Enthalpy at 298.15 K (Hartree): -461.324673
Free energy at 298.15 K (Hartree): -461.373242
Heat capacity at 298.15 K (cal/mol K): 39.422
Atomization energy at 0 K (kcal/mol): -1919.5487759821
Atomization energy at 298.15 K (kcal/mol): -1931.2932344261
Atomization enthalpy at 298.15 K (kcal/mol): -1943.1481344541
Atomization free energy at 298.15 K (kcal/mol): -1779.3770705801