Molecule SMILES: N=C1COC(O1)C#C
Rotational constants A, B, C (GHz): 4.13255, 1.63407, 1.43368
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 868.2547
Zero-point vibrational energy (Hartree): 0.095135
Internal energy at 0 K (Hartree): -398.56678
Internal energy at 298.15 K (Hartree): -398.55974
Enthalpy at 298.15 K (Hartree): -398.558796
Free energy at 298.15 K (Hartree): -398.598435
Heat capacity at 298.15 K (cal/mol K): 25.679
Atomization energy at 0 K (kcal/mol): -1329.400406824
Atomization energy at 298.15 K (kcal/mol): -1336.537066681
Atomization enthalpy at 298.15 K (kcal/mol): -1343.648626178
Atomization free energy at 298.15 K (kcal/mol): -1241.999698286