Molecule SMILES: CC(C)C1C(C#C)N1C
Rotational constants A, B, C (GHz): 2.07399, 1.35956, 1.02926
Dipole moment mu (Debye): 1.1274
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1295.7317
Zero-point vibrational energy (Hartree): 0.190949
Internal energy at 0 K (Hartree): -367.153708
Internal energy at 298.15 K (Hartree): -367.143078
Enthalpy at 298.15 K (Hartree): -367.142134
Free energy at 298.15 K (Hartree): -367.189003
Heat capacity at 298.15 K (cal/mol K): 39.347
Atomization energy at 0 K (kcal/mol): -2065.8361840981
Atomization energy at 298.15 K (kcal/mol): -2078.7189438681
Atomization enthalpy at 298.15 K (kcal/mol): -2091.166839901
Atomization free energy at 298.15 K (kcal/mol): -1918.6206901711