Molecule SMILES: N#CC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.3719, 1.50742, 1.40905
Dipole moment mu (Debye): 3.3903
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 930.3589
Zero-point vibrational energy (Hartree): 0.102385
Internal energy at 0 K (Hartree): -399.513255
Internal energy at 298.15 K (Hartree): -399.506826
Enthalpy at 298.15 K (Hartree): -399.505882
Free energy at 298.15 K (Hartree): -399.544072
Heat capacity at 298.15 K (cal/mol K): 25.659
Atomization energy at 0 K (kcal/mol): -1528.640789414
Atomization energy at 298.15 K (kcal/mol): -1537.050665032
Atomization enthalpy at 298.15 K (kcal/mol): -1544.754593025
Atomization free energy at 298.15 K (kcal/mol): -1431.843133601