Molecule SMILES: OCC1(O)CNC1C=O
Rotational constants A, B, C (GHz): 2.11778, 1.42128, 1.10801
Dipole moment mu (Debye): 1.8602
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1155.2703
Zero-point vibrational energy (Hartree): 0.145506
Internal energy at 0 K (Hartree): -476.192472
Internal energy at 298.15 K (Hartree): -476.182965
Enthalpy at 298.15 K (Hartree): -476.182021
Free energy at 298.15 K (Hartree): -476.227348
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1680.8186245131
Atomization energy at 298.15 K (kcal/mol): -1690.849983387
Atomization enthalpy at 298.15 K (kcal/mol): -1700.9258954
Atomization free energy at 298.15 K (kcal/mol): -1559.314056843