Molecule SMILES: O=CCN1C2COCC12
Rotational constants A, B, C (GHz): 3.32221, 1.08603, 1.02781
Dipole moment mu (Debye): 3.4311
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1215.3156
Zero-point vibrational energy (Hartree): 0.147389
Internal energy at 0 K (Hartree): -439.056386
Internal energy at 298.15 K (Hartree): -439.048182
Enthalpy at 298.15 K (Hartree): -439.047237
Free energy at 298.15 K (Hartree): -439.090283
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1732.099287502
Atomization energy at 298.15 K (kcal/mol): -1742.948918112
Atomization enthalpy at 298.15 K (kcal/mol): -1753.024202616
Atomization free energy at 298.15 K (kcal/mol): -1610.236412193