Molecule SMILES: CC12C(C#C)C1N1CC21
Rotational constants A, B, C (GHz): 2.43481, 1.6392, 1.21904
Dipole moment mu (Debye): 1.4829
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1076.4276
Zero-point vibrational energy (Hartree): 0.146064
Internal energy at 0 K (Hartree): -364.6858
Internal energy at 298.15 K (Hartree): -364.677551
Enthalpy at 298.15 K (Hartree): -364.676607
Free energy at 298.15 K (Hartree): -364.718122
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1772.904942754
Atomization energy at 298.15 K (kcal/mol): -1783.7275904771
Atomization enthalpy at 298.15 K (kcal/mol): -1793.80350249
Atomization free energy at 298.15 K (kcal/mol): -1650.5657881141