Molecule SMILES: OCC12C(O)C3C1CN23
Rotational constants A, B, C (GHz): 2.18108, 1.84698, 1.23943
Dipole moment mu (Debye): 1.1183
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1039.5851
Zero-point vibrational energy (Hartree): 0.147494
Internal energy at 0 K (Hartree): -438.972378
Internal energy at 298.15 K (Hartree): -438.964311
Enthalpy at 298.15 K (Hartree): -438.963367
Free energy at 298.15 K (Hartree): -439.005018
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1679.3835114301
Atomization energy at 298.15 K (kcal/mol): -1690.3191107731
Atomization enthalpy at 298.15 K (kcal/mol): -1700.395022786
Atomization free energy at 298.15 K (kcal/mol): -1556.731857308