Molecule SMILES: N#CC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 3.10875, 1.80225, 1.3175
Dipole moment mu (Debye): 4.2398
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 942.9407
Zero-point vibrational energy (Hartree): 0.126214
Internal energy at 0 K (Hartree): -363.571034
Internal energy at 298.15 K (Hartree): -363.564477
Enthalpy at 298.15 K (Hartree): -363.563533
Free energy at 298.15 K (Hartree): -363.601773
Heat capacity at 298.15 K (cal/mol K): 26.951
Atomization energy at 0 K (kcal/mol): -1701.230864774
Atomization energy at 298.15 K (kcal/mol): -1711.3381522371
Atomization enthalpy at 298.15 K (kcal/mol): -1720.22807224
Atomization free energy at 298.15 K (kcal/mol): -1591.269325159