Molecule SMILES: CCC1C2CC(C#C)N12
Rotational constants A, B, C (GHz): 2.25981, 1.43011, 1.06192
Dipole moment mu (Debye): 1.6904
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1218.7387
Zero-point vibrational energy (Hartree): 0.170041
Internal energy at 0 K (Hartree): -365.929649
Internal energy at 298.15 K (Hartree): -365.920624
Enthalpy at 298.15 K (Hartree): -365.91968
Free energy at 298.15 K (Hartree): -365.963463
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1925.579764981
Atomization energy at 298.15 K (kcal/mol): -1937.6925712081
Atomization enthalpy at 298.15 K (kcal/mol): -1948.954475231
Atomization free energy at 298.15 K (kcal/mol): -1790.8058919971