Molecule SMILES: CCN1C(C)C1CC#C
Rotational constants A, B, C (GHz): 2.05558, 1.25619, 0.89623
Dipole moment mu (Debye): 1.448
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1394.0365
Zero-point vibrational energy (Hartree): 0.191376
Internal energy at 0 K (Hartree): -367.150114
Internal energy at 298.15 K (Hartree): -367.139543
Enthalpy at 298.15 K (Hartree): -367.138599
Free energy at 298.15 K (Hartree): -367.185881
Heat capacity at 298.15 K (cal/mol K): 38.796
Atomization energy at 0 K (kcal/mol): -2063.580916752
Atomization energy at 298.15 K (kcal/mol): -2076.5006995531
Atomization enthalpy at 298.15 K (kcal/mol): -2088.948595586
Atomization free energy at 298.15 K (kcal/mol): -1916.661607073