Molecule SMILES: C(C(=O)N)OC=O
Rotational constants A, B, C (GHz): 7.47355, 1.52448, 1.31547
Dipole moment mu (Debye): 6.769
Isotropic polarizability alpha (Bohr^3): 48.68
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 843.4793
Zero-point vibrational energy (Hartree): 0.088725
Internal energy at 0 K (Hartree): -397.697891
Internal energy at 298.15 K (Hartree): -397.690381
Enthalpy at 298.15 K (Hartree): -397.689437
Free energy at 298.15 K (Hartree): -397.730237
Heat capacity at 298.15 K (cal/mol K): 25.122
Atomization energy at 0 K (kcal/mol): -1178.8459375081
Atomization energy at 298.15 K (kcal/mol): -1184.797860373
Atomization enthalpy at 298.15 K (kcal/mol): -1191.317051374
Atomization free energy at 298.15 K (kcal/mol): -1100.749932422