Molecule SMILES: OC(CCOC=N)C#C
Rotational constants A, B, C (GHz): 5.29888, 0.57393, 0.5329
Dipole moment mu (Debye): 2.5582
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1985.3703
Zero-point vibrational energy (Hartree): 0.14433
Internal energy at 0 K (Hartree): -439.036589
Internal energy at 298.15 K (Hartree): -439.026032
Enthalpy at 298.15 K (Hartree): -439.025088
Free energy at 298.15 K (Hartree): -439.074187
Heat capacity at 298.15 K (cal/mol K): 36.076
Atomization energy at 0 K (kcal/mol): -1719.6764918291
Atomization energy at 298.15 K (kcal/mol): -1729.049593762
Atomization enthalpy at 298.15 K (kcal/mol): -1739.125505775
Atomization free energy at 298.15 K (kcal/mol): -1600.136027329