Molecule SMILES: CC1CC2(C#C)C1N2C
Rotational constants A, B, C (GHz): 2.22059, 1.45742, 1.04917
Dipole moment mu (Debye): 1.5817
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1230.3326
Zero-point vibrational energy (Hartree): 0.16885
Internal energy at 0 K (Hartree): -365.935697
Internal energy at 298.15 K (Hartree): -365.926425
Enthalpy at 298.15 K (Hartree): -365.925481
Free energy at 298.15 K (Hartree): -365.969252
Heat capacity at 298.15 K (cal/mol K): 35.605
Atomization energy at 0 K (kcal/mol): -1929.3749394131
Atomization energy at 298.15 K (kcal/mol): -1941.3327509171
Atomization enthalpy at 298.15 K (kcal/mol): -1952.59465494
Atomization free energy at 298.15 K (kcal/mol): -1794.4385415981