Molecule SMILES: CCC(=O)OC(=N)C=O
Rotational constants A, B, C (GHz): 5.0043, 0.76193, 0.71135
Dipole moment mu (Debye): 3.345
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1579.1291
Zero-point vibrational energy (Hartree): 0.120535
Internal energy at 0 K (Hartree): -475.063398
Internal energy at 298.15 K (Hartree): -475.053585
Enthalpy at 298.15 K (Hartree): -475.052641
Free energy at 298.15 K (Hartree): -475.099943
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1600.1661477611
Atomization energy at 298.15 K (kcal/mol): -1608.228383393
Atomization enthalpy at 298.15 K (kcal/mol): -1617.1183033961
Atomization free energy at 298.15 K (kcal/mol): -1493.079854384