Molecule SMILES: O=C1COCC1N1CC1
Rotational constants A, B, C (GHz): 3.03827, 1.33074, 0.97384
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1192.4394
Zero-point vibrational energy (Hartree): 0.147506
Internal energy at 0 K (Hartree): -439.062221
Internal energy at 298.15 K (Hartree): -439.054055
Enthalpy at 298.15 K (Hartree): -439.05311
Free energy at 298.15 K (Hartree): -439.0956
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1735.7608025171
Atomization energy at 298.15 K (kcal/mol): -1746.634278469
Atomization enthalpy at 298.15 K (kcal/mol): -1756.709562973
Atomization free energy at 298.15 K (kcal/mol): -1613.572877546