Molecule SMILES: N#CC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.5065, 1.62163, 1.29769
Dipole moment mu (Debye): 4.3486
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1039.5848
Zero-point vibrational energy (Hartree): 0.149866
Internal energy at 0 K (Hartree): -364.833902
Internal energy at 298.15 K (Hartree): -364.826359
Enthalpy at 298.15 K (Hartree): -364.825415
Free energy at 298.15 K (Hartree): -364.865908
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1865.840280672
Atomization energy at 298.15 K (kcal/mol): -1877.1059497491
Atomization enthalpy at 298.15 K (kcal/mol): -1887.181861762
Atomization free energy at 298.15 K (kcal/mol): -1743.302833188