Molecule SMILES: CC(O)CCOC(N)=O
Rotational constants A, B, C (GHz): 4.63107, 0.60265, 0.55812
Dipole moment mu (Debye): 3.8058
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1973.5231
Zero-point vibrational energy (Hartree): 0.168667
Internal energy at 0 K (Hartree): -477.470281
Internal energy at 298.15 K (Hartree): -477.459425
Enthalpy at 298.15 K (Hartree): -477.458481
Free energy at 298.15 K (Hartree): -477.508228
Heat capacity at 298.15 K (cal/mol K): 38.066
Atomization energy at 0 K (kcal/mol): -1854.8036523801
Atomization energy at 298.15 K (kcal/mol): -1865.765607101
Atomization enthalpy at 298.15 K (kcal/mol): -1877.027511124
Atomization free energy at 298.15 K (kcal/mol): -1721.855203077