Molecule SMILES: CC12CC1N(C=O)C2=N
Rotational constants A, B, C (GHz): 3.27188, 1.32081, 1.04539
Dipole moment mu (Debye): 4.6876
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1148.8255
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -418.006313
Internal energy at 298.15 K (Hartree): -417.997784
Enthalpy at 298.15 K (Hartree): -417.996839
Free energy at 298.15 K (Hartree): -418.039645
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1688.749710764
Atomization energy at 298.15 K (kcal/mol): -1698.5068482051
Atomization enthalpy at 298.15 K (kcal/mol): -1707.9891367041
Atomization free energy at 298.15 K (kcal/mol): -1573.165690509