Molecule SMILES: N#CC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.9277, 1.51851, 1.27386
Dipole moment mu (Debye): 3.752
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 942.2169
Zero-point vibrational energy (Hartree): 0.101943
Internal energy at 0 K (Hartree): -399.513394
Internal energy at 298.15 K (Hartree): -399.506891
Enthalpy at 298.15 K (Hartree): -399.505947
Free energy at 298.15 K (Hartree): -399.544164
Heat capacity at 298.15 K (cal/mol K): 26.032
Atomization energy at 0 K (kcal/mol): -1528.728013165
Atomization energy at 298.15 K (kcal/mol): -1537.0914531171
Atomization enthalpy at 298.15 K (kcal/mol): -1544.79538111
Atomization free energy at 298.15 K (kcal/mol): -1431.9008644291