Molecule SMILES: OC1COC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.91761, 1.43737, 1.0993
Dipole moment mu (Debye): 3.479
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1077.4014
Zero-point vibrational energy (Hartree): 0.126288
Internal energy at 0 K (Hartree): -475.061395
Internal energy at 298.15 K (Hartree): -475.053548
Enthalpy at 298.15 K (Hartree): -475.052603
Free energy at 298.15 K (Hartree): -475.093959
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1598.9092472341
Atomization energy at 298.15 K (kcal/mol): -1608.20516556
Atomization enthalpy at 298.15 K (kcal/mol): -1617.094458054
Atomization free energy at 298.15 K (kcal/mol): -1489.324840528