Molecule SMILES: CCC(OC)C(C)=NO
Rotational constants A, B, C (GHz): 2.20579, 1.02133, 0.859
Dipole moment mu (Debye): 0.5017
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1490.8498
Zero-point vibrational energy (Hartree): 0.190238
Internal energy at 0 K (Hartree): -441.445292
Internal energy at 298.15 K (Hartree): -441.433852
Enthalpy at 298.15 K (Hartree): -441.432908
Free energy at 298.15 K (Hartree): -441.48238
Heat capacity at 298.15 K (cal/mol K): 40.13
Atomization energy at 0 K (kcal/mol): -1975.4560628281
Atomization energy at 298.15 K (kcal/mol): -1987.82928529
Atomization enthalpy at 298.15 K (kcal/mol): -2000.277181323
Atomization free energy at 298.15 K (kcal/mol): -1828.853645194