Molecule SMILES: CCN1C(C)C1C#CC
Rotational constants A, B, C (GHz): 1.91695, 1.14777, 0.86447
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 92.8
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1496.747
Zero-point vibrational energy (Hartree): 0.191412
Internal energy at 0 K (Hartree): -367.167585
Internal energy at 298.15 K (Hartree): -367.156514
Enthalpy at 298.15 K (Hartree): -367.15557
Free energy at 298.15 K (Hartree): -367.205151
Heat capacity at 298.15 K (cal/mol K): 38.822
Atomization energy at 0 K (kcal/mol): -2074.544126491
Atomization energy at 298.15 K (kcal/mol): -2087.1501547921
Atomization enthalpy at 298.15 K (kcal/mol): -2099.598050825
Atomization free energy at 298.15 K (kcal/mol): -1928.753705503