Molecule SMILES: CCC(C)C(CO)=NO
Rotational constants A, B, C (GHz): 2.57022, 0.93161, 0.78211
Dipole moment mu (Debye): 1.4844
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1561.8083
Zero-point vibrational energy (Hartree): 0.191646
Internal energy at 0 K (Hartree): -441.445874
Internal energy at 298.15 K (Hartree): -441.434945
Enthalpy at 298.15 K (Hartree): -441.434
Free energy at 298.15 K (Hartree): -441.48205
Heat capacity at 298.15 K (cal/mol K): 39.831
Atomization energy at 0 K (kcal/mol): -1975.8212730661
Atomization energy at 298.15 K (kcal/mol): -1988.5151526271
Atomization enthalpy at 298.15 K (kcal/mol): -2000.9624211511
Atomization free energy at 298.15 K (kcal/mol): -1828.6465672241