Molecule SMILES: CCN1C(C)C1(C)C#C
Rotational constants A, B, C (GHz): 1.87435, 1.36268, 1.02545
Dipole moment mu (Debye): 1.6861
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1330.6987
Zero-point vibrational energy (Hartree): 0.190317
Internal energy at 0 K (Hartree): -367.155114
Internal energy at 298.15 K (Hartree): -367.144208
Enthalpy at 298.15 K (Hartree): -367.143263
Free energy at 298.15 K (Hartree): -367.190749
Heat capacity at 298.15 K (cal/mol K): 40.1
Atomization energy at 0 K (kcal/mol): -2066.718461752
Atomization energy at 298.15 K (kcal/mol): -2079.428029038
Atomization enthalpy at 298.15 K (kcal/mol): -2091.875297562
Atomization free energy at 298.15 K (kcal/mol): -1919.716320885