Molecule SMILES: CCOC(=NCC#C)N
Rotational constants A, B, C (GHz): 4.13484, 0.77086, 0.71884
Dipole moment mu (Debye): 1.4598
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1633.3312
Zero-point vibrational energy (Hartree): 0.157007
Internal energy at 0 K (Hartree): -419.184212
Internal energy at 298.15 K (Hartree): -419.173844
Enthalpy at 298.15 K (Hartree): -419.1729
Free energy at 298.15 K (Hartree): -419.220132
Heat capacity at 298.15 K (cal/mol K): 37.206
Atomization energy at 0 K (kcal/mol): -1800.040314441
Atomization energy at 298.15 K (kcal/mol): -1810.420568319
Atomization enthalpy at 298.15 K (kcal/mol): -1821.089476337
Atomization free energy at 298.15 K (kcal/mol): -1672.709325706