Molecule SMILES: N#CC1=CCC2CC1C2
Rotational constants A, B, C (GHz): 3.5101, 1.3031, 1.12014
Dipole moment mu (Debye): 4.7403
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1110.5977
Zero-point vibrational energy (Hartree): 0.150871
Internal energy at 0 K (Hartree): -364.833418
Internal energy at 298.15 K (Hartree): -364.826287
Enthalpy at 298.15 K (Hartree): -364.825342
Free energy at 298.15 K (Hartree): -364.864906
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1865.536566316
Atomization energy at 298.15 K (kcal/mol): -1877.060769101
Atomization enthalpy at 298.15 K (kcal/mol): -1887.136053605
Atomization free energy at 298.15 K (kcal/mol): -1742.67406917