Molecule SMILES: CC1(O)CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.48788, 1.36256, 1.22593
Dipole moment mu (Debye): 2.5855
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1060.9629
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -418.008476
Internal energy at 298.15 K (Hartree): -418.000339
Enthalpy at 298.15 K (Hartree): -417.999395
Free energy at 298.15 K (Hartree): -418.041372
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1690.107012731
Atomization energy at 298.15 K (kcal/mol): -1700.1101337001
Atomization enthalpy at 298.15 K (kcal/mol): -1709.593049708
Atomization free energy at 298.15 K (kcal/mol): -1574.2493985521