Molecule SMILES: CC1N2CC(C)C12C#C
Rotational constants A, B, C (GHz): 2.14267, 1.46387, 1.2127
Dipole moment mu (Debye): 1.8607
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1169.5285
Zero-point vibrational energy (Hartree): 0.169223
Internal energy at 0 K (Hartree): -365.937576
Internal energy at 298.15 K (Hartree): -365.928212
Enthalpy at 298.15 K (Hartree): -365.927267
Free energy at 298.15 K (Hartree): -365.97116
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1930.554028824
Atomization energy at 298.15 K (kcal/mol): -1942.4541095
Atomization enthalpy at 298.15 K (kcal/mol): -1953.715386014
Atomization free energy at 298.15 K (kcal/mol): -1795.63582877