Molecule SMILES: COC1C2CC1(N2)C#C
Rotational constants A, B, C (GHz): 2.06174, 1.69468, 1.10487
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1137.1273
Zero-point vibrational energy (Hartree): 0.146628
Internal energy at 0 K (Hartree): -401.831173
Internal energy at 298.15 K (Hartree): -401.822612
Enthalpy at 298.15 K (Hartree): -401.821667
Free energy at 298.15 K (Hartree): -401.864461
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1727.451955848
Atomization energy at 298.15 K (kcal/mol): -1738.078193254
Atomization enthalpy at 298.15 K (kcal/mol): -1748.153477758
Atomization free energy at 298.15 K (kcal/mol): -1605.4629512301