Molecule SMILES: COC(C)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.47962, 1.16924, 0.96903
Dipole moment mu (Debye): 4.1256
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1299.6027
Zero-point vibrational energy (Hartree): 0.168862
Internal energy at 0 K (Hartree): -477.453353
Internal energy at 298.15 K (Hartree): -477.442945
Enthalpy at 298.15 K (Hartree): -477.442001
Free energy at 298.15 K (Hartree): -477.488868
Heat capacity at 298.15 K (cal/mol K): 37.781
Atomization energy at 0 K (kcal/mol): -1844.1811800281
Atomization energy at 298.15 K (kcal/mol): -1855.4242587811
Atomization enthalpy at 298.15 K (kcal/mol): -1866.6861628041
Atomization free energy at 298.15 K (kcal/mol): -1709.7066288371