Molecule SMILES: CC12CC1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.67321, 1.61511, 1.1688
Dipole moment mu (Debye): 1.1711
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1058.9238
Zero-point vibrational energy (Hartree): 0.137469
Internal energy at 0 K (Hartree): -418.061269
Internal energy at 298.15 K (Hartree): -418.053358
Enthalpy at 298.15 K (Hartree): -418.052414
Free energy at 298.15 K (Hartree): -418.093495
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1723.2350953681
Atomization energy at 298.15 K (kcal/mol): -1733.3800333711
Atomization enthalpy at 298.15 K (kcal/mol): -1742.8629493791
Atomization free energy at 298.15 K (kcal/mol): -1606.9570501591