Molecule SMILES: N#CC1CC2CCC=C12
Rotational constants A, B, C (GHz): 3.50946, 1.20502, 0.99965
Dipole moment mu (Debye): 4.1188
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1196.4584
Zero-point vibrational energy (Hartree): 0.149708
Internal energy at 0 K (Hartree): -364.814004
Internal energy at 298.15 K (Hartree): -364.806374
Enthalpy at 298.15 K (Hartree): -364.80543
Free energy at 298.15 K (Hartree): -364.846355
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1853.35410659
Atomization energy at 298.15 K (kcal/mol): -1864.5651823841
Atomization enthalpy at 298.15 K (kcal/mol): -1874.641094397
Atomization free energy at 298.15 K (kcal/mol): -1731.033149711