Molecule SMILES: CC12COC1C(N2)C#C
Rotational constants A, B, C (GHz): 3.0887, 1.2606, 1.06121
Dipole moment mu (Debye): 1.3609
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1175.03
Zero-point vibrational energy (Hartree): 0.146279
Internal energy at 0 K (Hartree): -401.865872
Internal energy at 298.15 K (Hartree): -401.857329
Enthalpy at 298.15 K (Hartree): -401.856384
Free energy at 298.15 K (Hartree): -401.899029
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1749.2258906391
Atomization energy at 298.15 K (kcal/mol): -1759.863423207
Atomization enthalpy at 298.15 K (kcal/mol): -1769.938707711
Atomization free energy at 298.15 K (kcal/mol): -1627.154682342