Molecule SMILES: CC(NC=O)C=O
Rotational constants A, B, C (GHz): 5.21291, 1.54267, 1.36611
Dipole moment mu (Debye): 2.863
Isotropic polarizability alpha (Bohr^3): 56.21
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 873.0684
Zero-point vibrational energy (Hartree): 0.11152
Internal energy at 0 K (Hartree): -361.749428
Internal energy at 298.15 K (Hartree): -361.741505
Enthalpy at 298.15 K (Hartree): -361.74056
Free energy at 298.15 K (Hartree): -361.782464
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1347.51910169
Atomization energy at 298.15 K (kcal/mol): -1354.989596335
Atomization enthalpy at 298.15 K (kcal/mol): -1362.694151837
Atomization free energy at 298.15 K (kcal/mol): -1256.741139714