Molecule SMILES: N#CC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.94598, 1.4387, 1.42653
Dipole moment mu (Debye): 4.8574
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 941.3198
Zero-point vibrational energy (Hartree): 0.127048
Internal energy at 0 K (Hartree): -400.758229
Internal energy at 298.15 K (Hartree): -400.751799
Enthalpy at 298.15 K (Hartree): -400.750855
Free energy at 298.15 K (Hartree): -400.788878
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1682.021559266
Atomization energy at 298.15 K (kcal/mol): -1692.2079128631
Atomization enthalpy at 298.15 K (kcal/mol): -1701.097832866
Atomization free energy at 298.15 K (kcal/mol): -1571.747520169