Molecule SMILES: N#CC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.66852, 1.17949, 1.07438
Dipole moment mu (Debye): 4.3405
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1174.9973
Zero-point vibrational energy (Hartree): 0.174928
Internal energy at 0 K (Hartree): -366.032517
Internal energy at 298.15 K (Hartree): -366.025061
Enthalpy at 298.15 K (Hartree): -366.024116
Free energy at 298.15 K (Hartree): -366.064409
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1990.130360793
Atomization energy at 298.15 K (kcal/mol): -2003.227728641
Atomization enthalpy at 298.15 K (kcal/mol): -2014.489005155
Atomization free energy at 298.15 K (kcal/mol): -1854.150415511