Molecule SMILES: N#CC12CC3C1COC23
Rotational constants A, B, C (GHz): 2.79224, 1.7243, 1.36577
Dipole moment mu (Debye): 4.4066
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 953.5792
Zero-point vibrational energy (Hartree): 0.126759
Internal energy at 0 K (Hartree): -400.719781
Internal energy at 298.15 K (Hartree): -400.713135
Enthalpy at 298.15 K (Hartree): -400.712191
Free energy at 298.15 K (Hartree): -400.750855
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1657.8950932341
Atomization energy at 298.15 K (kcal/mol): -1667.9459048871
Atomization enthalpy at 298.15 K (kcal/mol): -1676.83582489
Atomization free energy at 298.15 K (kcal/mol): -1547.887745462