Molecule SMILES: CN1C2CCCC12C#C
Rotational constants A, B, C (GHz): 2.57932, 1.41444, 1.20474
Dipole moment mu (Debye): 1.7616
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1140.9135
Zero-point vibrational energy (Hartree): 0.170561
Internal energy at 0 K (Hartree): -365.961364
Internal energy at 298.15 K (Hartree): -365.95239
Enthalpy at 298.15 K (Hartree): -365.951446
Free energy at 298.15 K (Hartree): -365.994831
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1945.481212916
Atomization energy at 298.15 K (kcal/mol): -1957.626022102
Atomization enthalpy at 298.15 K (kcal/mol): -1968.887926125
Atomization free energy at 298.15 K (kcal/mol): -1810.489594309