Molecule SMILES: N=C1CC=C(CO1)C#C
Rotational constants A, B, C (GHz): 4.75533, 1.01884, 0.871
Dipole moment mu (Debye): 2.7242
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1280.1225
Zero-point vibrational energy (Hartree): 0.12407
Internal energy at 0 K (Hartree): -400.73554
Internal energy at 298.15 K (Hartree): -400.7272
Enthalpy at 298.15 K (Hartree): -400.726255
Free energy at 298.15 K (Hartree): -400.769239
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1667.7840075651
Atomization energy at 298.15 K (kcal/mol): -1676.771818972
Atomization enthalpy at 298.15 K (kcal/mol): -1685.661111466
Atomization free energy at 298.15 K (kcal/mol): -1559.4238709181