Molecule SMILES: COC(=NCCO)C#C
Rotational constants A, B, C (GHz): 2.25126, 1.00599, 0.73261
Dipole moment mu (Debye): 2.8126
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1530.2724
Zero-point vibrational energy (Hartree): 0.144125
Internal energy at 0 K (Hartree): -439.027987
Internal energy at 298.15 K (Hartree): -439.017505
Enthalpy at 298.15 K (Hartree): -439.016561
Free energy at 298.15 K (Hartree): -439.064807
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -1714.278659411
Atomization energy at 298.15 K (kcal/mol): -1723.6988245191
Atomization enthalpy at 298.15 K (kcal/mol): -1733.7747365321
Atomization free energy at 298.15 K (kcal/mol): -1594.249992909