Molecule SMILES: CCC1(C#C)C(C)N1C
Rotational constants A, B, C (GHz): 1.95404, 1.35882, 1.11778
Dipole moment mu (Debye): 1.7153
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1280.8651
Zero-point vibrational energy (Hartree): 0.190628
Internal energy at 0 K (Hartree): -367.151573
Internal energy at 298.15 K (Hartree): -367.140758
Enthalpy at 298.15 K (Hartree): -367.139814
Free energy at 298.15 K (Hartree): -367.186809
Heat capacity at 298.15 K (cal/mol K): 39.98
Atomization energy at 0 K (kcal/mol): -2064.496452383
Atomization energy at 298.15 K (kcal/mol): -2077.2631229881
Atomization enthalpy at 298.15 K (kcal/mol): -2089.711019021
Atomization free energy at 298.15 K (kcal/mol): -1917.2439354251