Molecule SMILES: O=CCC(NC=O)C=O
Rotational constants A, B, C (GHz): 2.28407, 1.19856, 0.85265
Dipole moment mu (Debye): 3.4809
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1295.8129
Zero-point vibrational energy (Hartree): 0.121281
Internal energy at 0 K (Hartree): -475.061606
Internal energy at 298.15 K (Hartree): -475.052179
Enthalpy at 298.15 K (Hartree): -475.051235
Free energy at 298.15 K (Hartree): -475.097218
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1599.041651633
Atomization energy at 298.15 K (kcal/mol): -1607.346105739
Atomization enthalpy at 298.15 K (kcal/mol): -1616.236025742
Atomization free energy at 298.15 K (kcal/mol): -1491.369892359