Molecule SMILES: CCN1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.66564, 1.24299, 0.99214
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1279.1813
Zero-point vibrational energy (Hartree): 0.16943
Internal energy at 0 K (Hartree): -365.935545
Internal energy at 298.15 K (Hartree): -365.926443
Enthalpy at 298.15 K (Hartree): -365.925499
Free energy at 298.15 K (Hartree): -365.96936
Heat capacity at 298.15 K (cal/mol K): 34.87
Atomization energy at 0 K (kcal/mol): -1929.279558045
Atomization energy at 298.15 K (kcal/mol): -1941.3440460791
Atomization enthalpy at 298.15 K (kcal/mol): -1952.605950102
Atomization free energy at 298.15 K (kcal/mol): -1794.50631257