Molecule SMILES: CC(O)C(C)OC(N)=O
Rotational constants A, B, C (GHz): 2.47103, 1.04746, 0.93909
Dipole moment mu (Debye): 2.1817
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1364.3878
Zero-point vibrational energy (Hartree): 0.168465
Internal energy at 0 K (Hartree): -477.476753
Internal energy at 298.15 K (Hartree): -477.466073
Enthalpy at 298.15 K (Hartree): -477.465129
Free energy at 298.15 K (Hartree): -477.513001
Heat capacity at 298.15 K (cal/mol K): 38.589
Atomization energy at 0 K (kcal/mol): -1858.8648906281
Atomization energy at 298.15 K (kcal/mol): -1869.937286933
Atomization enthalpy at 298.15 K (kcal/mol): -1881.199190956
Atomization free energy at 298.15 K (kcal/mol): -1724.850303534