Molecule SMILES: N#CCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.70553, 1.06529, 0.95973
Dipole moment mu (Debye): 4.1365
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1276.1197
Zero-point vibrational energy (Hartree): 0.173046
Internal energy at 0 K (Hartree): -366.038723
Internal energy at 298.15 K (Hartree): -366.030507
Enthalpy at 298.15 K (Hartree): -366.029563
Free energy at 298.15 K (Hartree): -366.071795
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1994.024681647
Atomization energy at 298.15 K (kcal/mol): -2006.6451426551
Atomization enthalpy at 298.15 K (kcal/mol): -2017.907046678
Atomization free energy at 298.15 K (kcal/mol): -1858.785196985