Molecule SMILES: CC12CC(=O)C1NC=N2
Rotational constants A, B, C (GHz): 2.54745, 1.73323, 1.28515
Dipole moment mu (Debye): 2.3519
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1004.9239
Zero-point vibrational energy (Hartree): 0.135996
Internal energy at 0 K (Hartree): -418.027412
Internal energy at 298.15 K (Hartree): -418.019435
Enthalpy at 298.15 K (Hartree): -418.018491
Free energy at 298.15 K (Hartree): -418.059911
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1701.9895231551
Atomization energy at 298.15 K (kcal/mol): -1712.093045564
Atomization enthalpy at 298.15 K (kcal/mol): -1721.575961572
Atomization free energy at 298.15 K (kcal/mol): -1585.882787903