Molecule SMILES: CC1CC(=O)OCCO1
Rotational constants A, B, C (GHz): 2.29618, 1.53387, 0.99635
Dipole moment mu (Debye): 3.3123
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1193.2839
Zero-point vibrational energy (Hartree): 0.159593
Internal energy at 0 K (Hartree): -460.200152
Internal energy at 298.15 K (Hartree): -460.191683
Enthalpy at 298.15 K (Hartree): -460.190739
Free energy at 298.15 K (Hartree): -460.233326
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1834.2420649771
Atomization energy at 298.15 K (kcal/mol): -1845.8139584461
Atomization enthalpy at 298.15 K (kcal/mol): -1856.4828664641
Atomization free energy at 298.15 K (kcal/mol): -1705.292103022