Molecule SMILES: N=C1CC(O1)C#C
Rotational constants A, B, C (GHz): 8.14965, 1.67762, 1.58511
Dipole moment mu (Debye): 2.4327
Isotropic polarizability alpha (Bohr^3): 58.39
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 762.1666
Zero-point vibrational energy (Hartree): 0.089386
Internal energy at 0 K (Hartree): -323.336196
Internal energy at 298.15 K (Hartree): -323.329782
Enthalpy at 298.15 K (Hartree): -323.328838
Free energy at 298.15 K (Hartree): -323.366608
Heat capacity at 298.15 K (cal/mol K): 23.417
Atomization energy at 0 K (kcal/mol): -1225.230775279
Atomization energy at 298.15 K (kcal/mol): -1231.8717030261
Atomization enthalpy at 298.15 K (kcal/mol): -1238.390894027
Atomization free energy at 298.15 K (kcal/mol): -1146.433215131