Molecule SMILES: OC1(CC2(CN2)C1)C#C
Rotational constants A, B, C (GHz): 2.97372, 1.22043, 1.01639
Dipole moment mu (Debye): 2.5482
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1202.2007
Zero-point vibrational energy (Hartree): 0.145724
Internal energy at 0 K (Hartree): -401.868167
Internal energy at 298.15 K (Hartree): -401.85933
Enthalpy at 298.15 K (Hartree): -401.858386
Free energy at 298.15 K (Hartree): -401.901556
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1750.6660237941
Atomization energy at 298.15 K (kcal/mol): -1761.119068716
Atomization enthalpy at 298.15 K (kcal/mol): -1771.194980729
Atomization free energy at 298.15 K (kcal/mol): -1628.7403975851