Molecule SMILES: N#CCC1C2CC1CC2
Rotational constants A, B, C (GHz): 3.797, 1.03541, 0.97671
Dipole moment mu (Debye): 4.084
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.3043
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1274.2175
Zero-point vibrational energy (Hartree): 0.174043
Internal energy at 0 K (Hartree): -366.021811
Internal energy at 298.15 K (Hartree): -366.01408
Enthalpy at 298.15 K (Hartree): -366.013136
Free energy at 298.15 K (Hartree): -366.054476
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1983.412249439
Atomization energy at 298.15 K (kcal/mol): -1996.337052312
Atomization enthalpy at 298.15 K (kcal/mol): -2007.598956335
Atomization free energy at 298.15 K (kcal/mol): -1847.917368614