Molecule SMILES: CC12NC(C=C1)C21CO1
Rotational constants A, B, C (GHz): 2.42476, 1.90786, 1.52093
Dipole moment mu (Debye): 1.9073
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 952.3275
Zero-point vibrational energy (Hartree): 0.147609
Internal energy at 0 K (Hartree): -401.87232
Internal energy at 298.15 K (Hartree): -401.864712
Enthalpy at 298.15 K (Hartree): -401.863767
Free energy at 298.15 K (Hartree): -401.903894
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1753.272068671
Atomization energy at 298.15 K (kcal/mol): -1764.4963221541
Atomization enthalpy at 298.15 K (kcal/mol): -1774.571606658
Atomization free energy at 298.15 K (kcal/mol): -1630.207513627