Molecule SMILES: N#CC1CCC2CC1C2
Rotational constants A, B, C (GHz): 2.90131, 1.4349, 1.27759
Dipole moment mu (Debye): 4.1187
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1071.0057
Zero-point vibrational energy (Hartree): 0.174964
Internal energy at 0 K (Hartree): -366.032003
Internal energy at 298.15 K (Hartree): -366.024551
Enthalpy at 298.15 K (Hartree): -366.023607
Free energy at 298.15 K (Hartree): -366.063831
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1989.807821167
Atomization energy at 298.15 K (kcal/mol): -2002.907699051
Atomization enthalpy at 298.15 K (kcal/mol): -2014.169603074
Atomization free energy at 298.15 K (kcal/mol): -1853.787715309