Molecule SMILES: COC(C)(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.07957, 1.56248, 1.14584
Dipole moment mu (Debye): 1.8267
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1132.3786
Zero-point vibrational energy (Hartree): 0.144157
Internal energy at 0 K (Hartree): -476.252105
Internal energy at 298.15 K (Hartree): -476.241952
Enthalpy at 298.15 K (Hartree): -476.241008
Free energy at 298.15 K (Hartree): -476.287004
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -1718.2388687101
Atomization energy at 298.15 K (kcal/mol): -1727.86485677
Atomization enthalpy at 298.15 K (kcal/mol): -1737.940768783
Atomization free energy at 298.15 K (kcal/mol): -1596.7487337471