Molecule SMILES: N#CC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.73454, 1.45225, 1.29839
Dipole moment mu (Debye): 5.618
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 983.5108
Zero-point vibrational energy (Hartree): 0.124452
Internal energy at 0 K (Hartree): -400.630268
Internal energy at 298.15 K (Hartree): -400.62331
Enthalpy at 298.15 K (Hartree): -400.622366
Free energy at 298.15 K (Hartree): -400.661545
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1601.724880117
Atomization energy at 298.15 K (kcal/mol): -1611.5799089621
Atomization enthalpy at 298.15 K (kcal/mol): -1620.469828965
Atomization free energy at 298.15 K (kcal/mol): -1491.844916672