Molecule SMILES: N=C1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 6.60101, 1.31256, 1.10246
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 999.0942
Zero-point vibrational energy (Hartree): 0.095785
Internal energy at 0 K (Hartree): -361.456419
Internal energy at 298.15 K (Hartree): -361.449522
Enthalpy at 298.15 K (Hartree): -361.448578
Free energy at 298.15 K (Hartree): -361.48752
Heat capacity at 298.15 K (cal/mol K): 25.761
Atomization energy at 0 K (kcal/mol): -1396.823738838
Atomization energy at 298.15 K (kcal/mol): -1404.050759991
Atomization enthalpy at 298.15 K (kcal/mol): -1411.162319488
Atomization free energy at 298.15 K (kcal/mol): -1309.331413986