Molecule SMILES: N#CC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 2.93526, 1.53035, 1.23287
Dipole moment mu (Debye): 4.6678
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1023.6646
Zero-point vibrational energy (Hartree): 0.123907
Internal energy at 0 K (Hartree): -400.696533
Internal energy at 298.15 K (Hartree): -400.688987
Enthalpy at 298.15 K (Hartree): -400.688043
Free energy at 298.15 K (Hartree): -400.728667
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1643.306764002
Atomization energy at 298.15 K (kcal/mol): -1652.792817555
Atomization enthalpy at 298.15 K (kcal/mol): -1661.682737558
Atomization free energy at 298.15 K (kcal/mol): -1533.96457577