Molecule SMILES: CCC(=NO)C(=NO)C
Rotational constants A, B, C (GHz): 2.48288, 1.09955, 0.81241
Dipole moment mu (Debye): 0.0185
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1416.6738
Zero-point vibrational energy (Hartree): 0.156231
Internal energy at 0 K (Hartree): -456.275959
Internal energy at 298.15 K (Hartree): -456.265455
Enthalpy at 298.15 K (Hartree): -456.264511
Free energy at 298.15 K (Hartree): -456.312007
Heat capacity at 298.15 K (cal/mol K): 37.568
Atomization energy at 0 K (kcal/mol): -1720.9365299011
Atomization energy at 298.15 K (kcal/mol): -1731.230815046
Atomization enthalpy at 298.15 K (kcal/mol): -1741.8997230641
Atomization free energy at 298.15 K (kcal/mol): -1593.429838646