Molecule SMILES: C#CCC(=NO)CC#C
Rotational constants A, B, C (GHz): 1.68797, 1.36649, 0.86435
Dipole moment mu (Debye): 0.2283
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1338.773
Zero-point vibrational energy (Hartree): 0.119897
Internal energy at 0 K (Hartree): -400.636367
Internal energy at 298.15 K (Hartree): -400.626407
Enthalpy at 298.15 K (Hartree): -400.625463
Free energy at 298.15 K (Hartree): -400.672515
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -1605.552057508
Atomization energy at 298.15 K (kcal/mol): -1613.523304335
Atomization enthalpy at 298.15 K (kcal/mol): -1622.413224338
Atomization free energy at 298.15 K (kcal/mol): -1498.728690402