Molecule SMILES: N#CC12CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 4.70118, 1.07814, 1.00665
Dipole moment mu (Debye): 4.2338
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1159.5201
Zero-point vibrational energy (Hartree): 0.112481
Internal energy at 0 K (Hartree): -416.741526
Internal energy at 298.15 K (Hartree): -416.73402
Enthalpy at 298.15 K (Hartree): -416.733076
Free energy at 298.15 K (Hartree): -416.77365
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1522.9361050951
Atomization energy at 298.15 K (kcal/mol): -1531.558078755
Atomization enthalpy at 298.15 K (kcal/mol): -1539.855002753
Atomization free energy at 298.15 K (kcal/mol): -1419.96501574