Molecule SMILES: CCN=C1C=C(CO1)N
Rotational constants A, B, C (GHz): 5.91075, 0.78615, 0.7046
Dipole moment mu (Debye): 5.0055
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1620.0557
Zero-point vibrational energy (Hartree): 0.159374
Internal energy at 0 K (Hartree): -419.235855
Internal energy at 298.15 K (Hartree): -419.226577
Enthalpy at 298.15 K (Hartree): -419.225633
Free energy at 298.15 K (Hartree): -419.27095
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1832.4467617281
Atomization energy at 298.15 K (kcal/mol): -1843.511000416
Atomization enthalpy at 298.15 K (kcal/mol): -1854.179908434
Atomization free energy at 298.15 K (kcal/mol): -1704.598078068