Molecule SMILES: CN1C2C3OC3(C#C)C12
Rotational constants A, B, C (GHz): 2.67972, 1.66942, 1.22283
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1019.8264
Zero-point vibrational energy (Hartree): 0.1222
Internal energy at 0 K (Hartree): -400.624374
Internal energy at 298.15 K (Hartree): -400.61645
Enthalpy at 298.15 K (Hartree): -400.615505
Free energy at 298.15 K (Hartree): -400.656596
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1598.026342071
Atomization energy at 298.15 K (kcal/mol): -1607.275197222
Atomization enthalpy at 298.15 K (kcal/mol): -1616.164489716
Atomization free energy at 298.15 K (kcal/mol): -1488.739374631