Molecule SMILES: COCCOC(=N)C#C
Rotational constants A, B, C (GHz): 3.47653, 0.72813, 0.62894
Dipole moment mu (Debye): 1.2846
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1768.5235
Zero-point vibrational energy (Hartree): 0.144521
Internal energy at 0 K (Hartree): -439.037239
Internal energy at 298.15 K (Hartree): -439.027041
Enthalpy at 298.15 K (Hartree): -439.026096
Free energy at 298.15 K (Hartree): -439.073836
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1720.0843726791
Atomization energy at 298.15 K (kcal/mol): -1729.682750343
Atomization enthalpy at 298.15 K (kcal/mol): -1739.758034847
Atomization free energy at 298.15 K (kcal/mol): -1599.91577167