Molecule SMILES: CC#CC12CC1N=CN2
Rotational constants A, B, C (GHz): 4.3819, 0.94024, 0.86684
Dipole moment mu (Debye): 3.0221
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1376.9408
Zero-point vibrational energy (Hartree): 0.136122
Internal energy at 0 K (Hartree): -380.842723
Internal energy at 298.15 K (Hartree): -380.83409
Enthalpy at 298.15 K (Hartree): -380.833146
Free energy at 298.15 K (Hartree): -380.877622
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1722.771366217
Atomization energy at 298.15 K (kcal/mol): -1732.4638702311
Atomization enthalpy at 298.15 K (kcal/mol): -1741.946786239
Atomization free energy at 298.15 K (kcal/mol): -1608.4266762371