Molecule SMILES: CCC(=NO)CC=O
Rotational constants A, B, C (GHz): 3.03539, 1.27686, 1.01192
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1165.3207
Zero-point vibrational energy (Hartree): 0.139195
Internal energy at 0 K (Hartree): -400.972102
Internal energy at 298.15 K (Hartree): -400.962745
Enthalpy at 298.15 K (Hartree): -400.9618
Free energy at 298.15 K (Hartree): -401.007505
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1583.0583698941
Atomization energy at 298.15 K (kcal/mol): -1592.295302374
Atomization enthalpy at 298.15 K (kcal/mol): -1601.778218382
Atomization free energy at 298.15 K (kcal/mol): -1471.267641544