Molecule SMILES: O=CC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 4.15582, 1.21649, 1.07383
Dipole moment mu (Debye): 3.0996
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1093.0636
Zero-point vibrational energy (Hartree): 0.11433
Internal energy at 0 K (Hartree): -416.810541
Internal energy at 298.15 K (Hartree): -416.803268
Enthalpy at 298.15 K (Hartree): -416.802324
Free energy at 298.15 K (Hartree): -416.843127
Heat capacity at 298.15 K (cal/mol K): 26.337
Atomization energy at 0 K (kcal/mol): -1566.24363873
Atomization energy at 298.15 K (kcal/mol): -1575.011821987
Atomization enthalpy at 298.15 K (kcal/mol): -1583.308745985
Atomization free energy at 298.15 K (kcal/mol): -1463.562458533