Molecule SMILES: CC(O)C1COC1=O
Rotational constants A, B, C (GHz): 3.13472, 1.77026, 1.45379
Dipole moment mu (Debye): 3.2256
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 906.1221
Zero-point vibrational energy (Hartree): 0.129938
Internal energy at 0 K (Hartree): -420.90327
Internal energy at 298.15 K (Hartree): -420.895312
Enthalpy at 298.15 K (Hartree): -420.894368
Free energy at 298.15 K (Hartree): -420.935805
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -1552.1366089011
Atomization energy at 298.15 K (kcal/mol): -1561.362873728
Atomization enthalpy at 298.15 K (kcal/mol): -1570.25342124
Atomization free energy at 298.15 K (kcal/mol): -1445.283748872