Molecule SMILES: C1OC=NCC#CC=C1
Rotational constants A, B, C (GHz): 2.87835, 1.69112, 1.13639
Dipole moment mu (Debye): 2.5763
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1037.8357
Zero-point vibrational energy (Hartree): 0.125316
Internal energy at 0 K (Hartree): -400.700509
Internal energy at 298.15 K (Hartree): -400.692845
Enthalpy at 298.15 K (Hartree): -400.691901
Free energy at 298.15 K (Hartree): -400.732526
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1645.801739786
Atomization energy at 298.15 K (kcal/mol): -1655.213747277
Atomization enthalpy at 298.15 K (kcal/mol): -1664.10366728
Atomization free energy at 298.15 K (kcal/mol): -1536.386133001