Molecule SMILES: CCNC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 4.25973, 0.79347, 0.702
Dipole moment mu (Debye): 3.8795
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.1177
HOMO-LUMO gap (Hartree): 0.1264
Electronic spatial extent r2 (Bohr^2): 1575.3929
Zero-point vibrational energy (Hartree): 0.121538
Internal energy at 0 K (Hartree): -475.06365
Internal energy at 298.15 K (Hartree): -475.053693
Enthalpy at 298.15 K (Hartree): -475.052749
Free energy at 298.15 K (Hartree): -475.100768
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1600.324280029
Atomization energy at 298.15 K (kcal/mol): -1608.296154365
Atomization enthalpy at 298.15 K (kcal/mol): -1617.186074368
Atomization free energy at 298.15 K (kcal/mol): -1493.597549309