Molecule SMILES: CC12CC(CN1)OC2=N
Rotational constants A, B, C (GHz): 2.3702, 1.98946, 1.48857
Dipole moment mu (Debye): 3.6858
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 963.9827
Zero-point vibrational energy (Hartree): 0.162089
Internal energy at 0 K (Hartree): -419.225735
Internal energy at 298.15 K (Hartree): -419.218223
Enthalpy at 298.15 K (Hartree): -419.217279
Free energy at 298.15 K (Hartree): -419.257227
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1826.096370648
Atomization energy at 298.15 K (kcal/mol): -1838.2687902301
Atomization enthalpy at 298.15 K (kcal/mol): -1848.9376982481
Atomization free energy at 298.15 K (kcal/mol): -1695.9867720611