Molecule SMILES: OCC1CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.46847, 1.39519, 1.10704
Dipole moment mu (Debye): 1.7678
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1135.7668
Zero-point vibrational energy (Hartree): 0.146892
Internal energy at 0 K (Hartree): -439.027447
Internal energy at 298.15 K (Hartree): -439.01859
Enthalpy at 298.15 K (Hartree): -439.017646
Free energy at 298.15 K (Hartree): -439.061811
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1713.939804551
Atomization energy at 298.15 K (kcal/mol): -1724.379671784
Atomization enthalpy at 298.15 K (kcal/mol): -1734.455583797
Atomization free energy at 298.15 K (kcal/mol): -1592.369975945