Molecule SMILES: CC1C(C#C)N2CC12C
Rotational constants A, B, C (GHz): 2.94182, 1.34414, 1.11012
Dipole moment mu (Debye): 1.7991
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1172.946
Zero-point vibrational energy (Hartree): 0.168952
Internal energy at 0 K (Hartree): -365.942202
Internal energy at 298.15 K (Hartree): -365.932856
Enthalpy at 298.15 K (Hartree): -365.931912
Free energy at 298.15 K (Hartree): -365.975747
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1933.4568854581
Atomization energy at 298.15 K (kcal/mol): -1945.3682612961
Atomization enthalpy at 298.15 K (kcal/mol): -1956.630165319
Atomization free energy at 298.15 K (kcal/mol): -1798.5142125531