Molecule SMILES: OCC(=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.26507, 1.30821, 0.9593
Dipole moment mu (Debye): 2.5941
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1243.1841
Zero-point vibrational energy (Hartree): 0.146378
Internal energy at 0 K (Hartree): -476.203084
Internal energy at 298.15 K (Hartree): -476.193654
Enthalpy at 298.15 K (Hartree): -476.19271
Free energy at 298.15 K (Hartree): -476.237726
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1687.4777500211
Atomization energy at 298.15 K (kcal/mol): -1697.557427088
Atomization enthalpy at 298.15 K (kcal/mol): -1707.633339101
Atomization free energy at 298.15 K (kcal/mol): -1565.826345245