Molecule SMILES: N#CC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.85114, 1.51552, 1.23328
Dipole moment mu (Debye): 5.6695
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1027.0527
Zero-point vibrational energy (Hartree): 0.124475
Internal energy at 0 K (Hartree): -400.706511
Internal energy at 298.15 K (Hartree): -400.699024
Enthalpy at 298.15 K (Hartree): -400.69808
Free energy at 298.15 K (Hartree): -400.738661
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1649.568048804
Atomization energy at 298.15 K (kcal/mol): -1659.0911253881
Atomization enthalpy at 298.15 K (kcal/mol): -1667.981045391
Atomization free energy at 298.15 K (kcal/mol): -1540.235900716