Molecule SMILES: COCC(CO)NC=O
Rotational constants A, B, C (GHz): 1.93508, 1.19005, 0.86324
Dipole moment mu (Debye): 2.8282
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1404.259
Zero-point vibrational energy (Hartree): 0.169955
Internal energy at 0 K (Hartree): -477.43395
Internal energy at 298.15 K (Hartree): -477.423678
Enthalpy at 298.15 K (Hartree): -477.422734
Free energy at 298.15 K (Hartree): -477.470217
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1832.0056229011
Atomization energy at 298.15 K (kcal/mol): -1843.3340428781
Atomization enthalpy at 298.15 K (kcal/mol): -1854.595946901
Atomization free energy at 298.15 K (kcal/mol): -1698.002958478