Molecule SMILES: C1CN1CCOCC=O
Rotational constants A, B, C (GHz): 5.584, 0.54181, 0.53079
Dipole moment mu (Debye): 2.9024
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 2070.6874
Zero-point vibrational energy (Hartree): 0.168171
Internal energy at 0 K (Hartree): -440.239921
Internal energy at 298.15 K (Hartree): -440.229947
Enthalpy at 298.15 K (Hartree): -440.229003
Free energy at 298.15 K (Hartree): -440.276871
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1846.9265319031
Atomization energy at 298.15 K (kcal/mol): -1858.442577071
Atomization enthalpy at 298.15 K (kcal/mol): -1869.704481094
Atomization free energy at 298.15 K (kcal/mol): -1713.6084797991