Molecule SMILES: CC1(OCC(=O)CO1)C
Rotational constants A, B, C (GHz): 3.17306, 1.27067, 1.14855
Dipole moment mu (Debye): 2.2529
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1139.2084
Zero-point vibrational energy (Hartree): 0.156937
Internal energy at 0 K (Hartree): -460.184062
Internal energy at 298.15 K (Hartree): -460.175043
Enthalpy at 298.15 K (Hartree): -460.174099
Free energy at 298.15 K (Hartree): -460.217771
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1824.1454451671
Atomization energy at 298.15 K (kcal/mol): -1835.372208686
Atomization enthalpy at 298.15 K (kcal/mol): -1846.041116704
Atomization free energy at 298.15 K (kcal/mol): -1695.5312005271