Molecule SMILES: OCC1CN1C(=O)C=O
Rotational constants A, B, C (GHz): 3.2859, 1.02313, 0.82233
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1340.177
Zero-point vibrational energy (Hartree): 0.12192
Internal energy at 0 K (Hartree): -475.012233
Internal energy at 298.15 K (Hartree): -475.002899
Enthalpy at 298.15 K (Hartree): -475.001954
Free energy at 298.15 K (Hartree): -475.047494
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1568.059649776
Atomization energy at 298.15 K (kcal/mol): -1576.4224622191
Atomization enthalpy at 298.15 K (kcal/mol): -1585.3117547131
Atomization free energy at 298.15 K (kcal/mol): -1460.167634843