Molecule SMILES: COCCC(=NO)CO
Rotational constants A, B, C (GHz): 3.21134, 0.71325, 0.64193
Dipole moment mu (Debye): 0.7599
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1778.8657
Zero-point vibrational energy (Hartree): 0.168161
Internal energy at 0 K (Hartree): -477.360038
Internal energy at 298.15 K (Hartree): -477.349309
Enthalpy at 298.15 K (Hartree): -477.348365
Free energy at 298.15 K (Hartree): -477.397024
Heat capacity at 298.15 K (cal/mol K): 37.384
Atomization energy at 0 K (kcal/mol): -1785.6251776931
Atomization energy at 298.15 K (kcal/mol): -1796.666826057
Atomization enthalpy at 298.15 K (kcal/mol): -1807.92873008
Atomization free energy at 298.15 K (kcal/mol): -1652.0736922411