Molecule SMILES: CC(=NO)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.63457, 1.16889, 0.81371
Dipole moment mu (Debye): 0.1976
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1326.208
Zero-point vibrational energy (Hartree): 0.108567
Internal energy at 0 K (Hartree): -453.828674
Internal energy at 298.15 K (Hartree): -453.818896
Enthalpy at 298.15 K (Hartree): -453.817952
Free energy at 298.15 K (Hartree): -453.863645
Heat capacity at 298.15 K (cal/mol K): 34.926
Atomization energy at 0 K (kcal/mol): -1440.946406664
Atomization energy at 298.15 K (kcal/mol): -1448.142052367
Atomization enthalpy at 298.15 K (kcal/mol): -1456.438976365
Atomization free energy at 298.15 K (kcal/mol): -1339.50581176