Molecule SMILES: O=CC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.14084, 1.80505, 1.46975
Dipole moment mu (Debye): 2.8429
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 852.6567
Zero-point vibrational energy (Hartree): 0.119658
Internal energy at 0 K (Hartree): -362.654347
Internal energy at 298.15 K (Hartree): -362.647719
Enthalpy at 298.15 K (Hartree): -362.646775
Free energy at 298.15 K (Hartree): -362.685107
Heat capacity at 298.15 K (cal/mol K): 25.471
Atomization energy at 0 K (kcal/mol): -1520.682720276
Atomization energy at 298.15 K (kcal/mol): -1529.855646838
Atomization enthalpy at 298.15 K (kcal/mol): -1538.153198345
Atomization free energy at 298.15 K (kcal/mol): -1419.6054530831