Molecule SMILES: CC1=C(C=CO1)C1CN1
Rotational constants A, B, C (GHz): 2.91648, 1.36555, 0.98478
Dipole moment mu (Debye): 1.3645
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1191.1576
Zero-point vibrational energy (Hartree): 0.14868
Internal energy at 0 K (Hartree): -401.952839
Internal energy at 298.15 K (Hartree): -401.944513
Enthalpy at 298.15 K (Hartree): -401.943569
Free energy at 298.15 K (Hartree): -401.986398
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1803.798465842
Atomization energy at 298.15 K (kcal/mol): -1814.572167863
Atomization enthalpy at 298.15 K (kcal/mol): -1824.648079876
Atomization free energy at 298.15 K (kcal/mol): -1681.9795161631