Molecule SMILES: CCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.52485, 2.14842, 1.44961
Dipole moment mu (Debye): 0.6625
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 830.6001
Zero-point vibrational energy (Hartree): 0.110998
Internal energy at 0 K (Hartree): -324.505365
Internal energy at 298.15 K (Hartree): -324.497426
Enthalpy at 298.15 K (Hartree): -324.496481
Free energy at 298.15 K (Hartree): -324.537589
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1331.043225386
Atomization energy at 298.15 K (kcal/mol): -1338.504307396
Atomization enthalpy at 298.15 K (kcal/mol): -1346.208862898
Atomization free energy at 298.15 K (kcal/mol): -1240.0117497741