Molecule SMILES: CCC(=NO)COC=O
Rotational constants A, B, C (GHz): 2.53958, 0.92486, 0.82616
Dipole moment mu (Debye): 3.6463
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1447.0402
Zero-point vibrational energy (Hartree): 0.144781
Internal energy at 0 K (Hartree): -476.202822
Internal energy at 298.15 K (Hartree): -476.192635
Enthalpy at 298.15 K (Hartree): -476.191691
Free energy at 298.15 K (Hartree): -476.239721
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1687.3133426631
Atomization energy at 298.15 K (kcal/mol): -1696.917995417
Atomization enthalpy at 298.15 K (kcal/mol): -1706.99390743
Atomization free energy at 298.15 K (kcal/mol): -1567.0782257