Molecule SMILES: O=CC1CCOC(=O)O1
Rotational constants A, B, C (GHz): 3.30954, 1.19654, 0.91382
Dipole moment mu (Debye): 3.764
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1190.7997
Zero-point vibrational energy (Hartree): 0.111812
Internal energy at 0 K (Hartree): -494.948142
Internal energy at 298.15 K (Hartree): -494.940008
Enthalpy at 298.15 K (Hartree): -494.939064
Free energy at 298.15 K (Hartree): -494.982285
Heat capacity at 298.15 K (cal/mol K): 28.359
Atomization energy at 0 K (kcal/mol): -1540.1129089521
Atomization energy at 298.15 K (kcal/mol): -1548.340179451
Atomization enthalpy at 298.15 K (kcal/mol): -1556.6371034491
Atomization free energy at 298.15 K (kcal/mol): -1438.25690309