Molecule SMILES: N#CC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.20418, 1.46658, 1.37577
Dipole moment mu (Debye): 4.1678
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 998.4812
Zero-point vibrational energy (Hartree): 0.151496
Internal energy at 0 K (Hartree): -364.84046
Internal energy at 298.15 K (Hartree): -364.833558
Enthalpy at 298.15 K (Hartree): -364.832614
Free energy at 298.15 K (Hartree): -364.871704
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1869.955484694
Atomization energy at 298.15 K (kcal/mol): -1881.62338704
Atomization enthalpy at 298.15 K (kcal/mol): -1891.699299053
Atomization free energy at 298.15 K (kcal/mol): -1746.939875352