Molecule SMILES: CCC(CO)C(C)=NO
Rotational constants A, B, C (GHz): 1.96536, 1.08622, 0.82274
Dipole moment mu (Debye): 1.472
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1497.2551
Zero-point vibrational energy (Hartree): 0.190636
Internal energy at 0 K (Hartree): -441.447603
Internal energy at 298.15 K (Hartree): -441.436105
Enthalpy at 298.15 K (Hartree): -441.435161
Free energy at 298.15 K (Hartree): -441.485042
Heat capacity at 298.15 K (cal/mol K): 40.505
Atomization energy at 0 K (kcal/mol): -1976.9062361271
Atomization energy at 298.15 K (kcal/mol): -1989.243063067
Atomization enthalpy at 298.15 K (kcal/mol): -2001.6909591
Atomization free energy at 298.15 K (kcal/mol): -1830.5240741521