Molecule SMILES: N=C1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.96773, 1.51699, 1.28657
Dipole moment mu (Debye): 3.068
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 914.3501
Zero-point vibrational energy (Hartree): 0.095493
Internal energy at 0 K (Hartree): -361.443065
Internal energy at 298.15 K (Hartree): -361.436211
Enthalpy at 298.15 K (Hartree): -361.435267
Free energy at 298.15 K (Hartree): -361.474265
Heat capacity at 298.15 K (cal/mol K): 25.698
Atomization energy at 0 K (kcal/mol): -1388.443983652
Atomization energy at 298.15 K (kcal/mol): -1395.697987692
Atomization enthalpy at 298.15 K (kcal/mol): -1402.809547189
Atomization free energy at 298.15 K (kcal/mol): -1301.013782191