Molecule SMILES: CC1N2CC1(O)C2C#C
Rotational constants A, B, C (GHz): 2.455, 1.36843, 1.25102
Dipole moment mu (Debye): 1.6614
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1117.1773
Zero-point vibrational energy (Hartree): 0.145819
Internal energy at 0 K (Hartree): -401.835721
Internal energy at 298.15 K (Hartree): -401.826928
Enthalpy at 298.15 K (Hartree): -401.825984
Free energy at 298.15 K (Hartree): -401.868697
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1730.30586678
Atomization energy at 298.15 K (kcal/mol): -1740.7865220981
Atomization enthalpy at 298.15 K (kcal/mol): -1750.862434111
Atomization free energy at 298.15 K (kcal/mol): -1608.121079354