Molecule SMILES: OCCC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.82632, 0.81514, 0.66763
Dipole moment mu (Debye): 1.5012
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1679.1279
Zero-point vibrational energy (Hartree): 0.169199
Internal energy at 0 K (Hartree): -440.264662
Internal energy at 298.15 K (Hartree): -440.254439
Enthalpy at 298.15 K (Hartree): -440.253495
Free energy at 298.15 K (Hartree): -440.302219
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -1862.4517320721
Atomization energy at 298.15 K (kcal/mol): -1873.811527499
Atomization enthalpy at 298.15 K (kcal/mol): -1885.073431522
Atomization free energy at 298.15 K (kcal/mol): -1729.514577931