Molecule SMILES: O=COCC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.01241, 0.80766, 0.71062
Dipole moment mu (Debye): 3.2694
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1504.7611
Zero-point vibrational energy (Hartree): 0.123333
Internal energy at 0 K (Hartree): -475.061645
Internal energy at 298.15 K (Hartree): -475.052904
Enthalpy at 298.15 K (Hartree): -475.051959
Free energy at 298.15 K (Hartree): -475.096803
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1599.0661244841
Atomization energy at 298.15 K (kcal/mol): -1607.8010497641
Atomization enthalpy at 298.15 K (kcal/mol): -1616.690342258
Atomization free energy at 298.15 K (kcal/mol): -1491.1094761241