Molecule SMILES: N#CC12NC1CCC=C2
Rotational constants A, B, C (GHz): 3.07477, 1.38173, 1.15421
Dipole moment mu (Debye): 3.6487
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1088.8991
Zero-point vibrational energy (Hartree): 0.138463
Internal energy at 0 K (Hartree): -380.87195
Internal energy at 298.15 K (Hartree): -380.864362
Enthalpy at 298.15 K (Hartree): -380.863418
Free energy at 298.15 K (Hartree): -380.904063
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1741.11157176
Atomization energy at 298.15 K (kcal/mol): -1751.4598226791
Atomization enthalpy at 298.15 K (kcal/mol): -1760.942738687
Atomization free energy at 298.15 K (kcal/mol): -1625.018641706