Molecule SMILES: CC(C)OC(=N)NC=O
Rotational constants A, B, C (GHz): 4.2939, 0.79371, 0.72985
Dipole moment mu (Debye): 3.8111
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1587.7243
Zero-point vibrational energy (Hartree): 0.157796
Internal energy at 0 K (Hartree): -456.394931
Internal energy at 298.15 K (Hartree): -456.384924
Enthalpy at 298.15 K (Hartree): -456.38398
Free energy at 298.15 K (Hartree): -456.430456
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1795.592530649
Atomization energy at 298.15 K (kcal/mol): -1806.198687767
Atomization enthalpy at 298.15 K (kcal/mol): -1816.867595785
Atomization free energy at 298.15 K (kcal/mol): -1667.757652187