Molecule SMILES: CC(CO)CC1OC1C
Rotational constants A, B, C (GHz): 3.56957, 0.7379, 0.67407
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1728.8741
Zero-point vibrational energy (Hartree): 0.202996
Internal energy at 0 K (Hartree): -425.408702
Internal energy at 298.15 K (Hartree): -425.39777
Enthalpy at 298.15 K (Hartree): -425.396826
Free energy at 298.15 K (Hartree): -425.445394
Heat capacity at 298.15 K (cal/mol K): 39.282
Atomization energy at 0 K (kcal/mol): -2101.0996798621
Atomization energy at 298.15 K (kcal/mol): -2114.680857149
Atomization enthalpy at 298.15 K (kcal/mol): -2127.721749187
Atomization free energy at 298.15 K (kcal/mol): -1947.8713946971