Molecule SMILES: CC1CN1CCC#C
Rotational constants A, B, C (GHz): 5.27081, 0.91803, 0.8358
Dipole moment mu (Debye): 1.4412
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1388.186
Zero-point vibrational energy (Hartree): 0.163412
Internal energy at 0 K (Hartree): -327.863488
Internal energy at 298.15 K (Hartree): -327.854374
Enthalpy at 298.15 K (Hartree): -327.85343
Free energy at 298.15 K (Hartree): -327.897631
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1787.91119298
Atomization energy at 298.15 K (kcal/mol): -1799.078970653
Atomization enthalpy at 298.15 K (kcal/mol): -1809.74850618
Atomization free energy at 298.15 K (kcal/mol): -1662.470888862