Molecule SMILES: CC1(CC#C)CN2CC12
Rotational constants A, B, C (GHz): 3.69885, 1.09011, 1.01902
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1242.9843
Zero-point vibrational energy (Hartree): 0.169666
Internal energy at 0 K (Hartree): -365.932863
Internal energy at 298.15 K (Hartree): -365.92395
Enthalpy at 298.15 K (Hartree): -365.923006
Free energy at 298.15 K (Hartree): -365.966154
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1927.5965789071
Atomization energy at 298.15 K (kcal/mol): -1939.7796661421
Atomization enthalpy at 298.15 K (kcal/mol): -1951.041570165
Atomization free energy at 298.15 K (kcal/mol): -1792.4945187161