Molecule SMILES: CC(C#N)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.13153, 1.33543, 0.92865
Dipole moment mu (Debye): 3.7797
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1244.3616
Zero-point vibrational energy (Hartree): 0.109506
Internal energy at 0 K (Hartree): -416.743629
Internal energy at 298.15 K (Hartree): -416.734014
Enthalpy at 298.15 K (Hartree): -416.73307
Free energy at 298.15 K (Hartree): -416.778601
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1524.255756522
Atomization energy at 298.15 K (kcal/mol): -1531.554313701
Atomization enthalpy at 298.15 K (kcal/mol): -1539.851237699
Atomization free energy at 298.15 K (kcal/mol): -1423.071812799