Molecule SMILES: N#CC12CC(N1)C=C2
Rotational constants A, B, C (GHz): 4.84405, 1.79118, 1.62091
Dipole moment mu (Debye): 4.2835
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 793.9377
Zero-point vibrational energy (Hartree): 0.10931
Internal energy at 0 K (Hartree): -341.53746
Internal energy at 298.15 K (Hartree): -341.531396
Enthalpy at 298.15 K (Hartree): -341.530452
Free energy at 298.15 K (Hartree): -341.567478
Heat capacity at 298.15 K (cal/mol K): 24.16
Atomization energy at 0 K (kcal/mol): -1435.406757212
Atomization energy at 298.15 K (kcal/mol): -1444.045046106
Atomization enthalpy at 298.15 K (kcal/mol): -1451.749601608
Atomization free energy at 298.15 K (kcal/mol): -1340.49727598