Molecule SMILES: N#CC1CCC11COC1
Rotational constants A, B, C (GHz): 2.33141, 1.50573, 1.09001
Dipole moment mu (Debye): 4.4707
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1133.6972
Zero-point vibrational energy (Hartree): 0.148193
Internal energy at 0 K (Hartree): -401.928406
Internal energy at 298.15 K (Hartree): -401.920122
Enthalpy at 298.15 K (Hartree): -401.919178
Free energy at 298.15 K (Hartree): -401.962128
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1788.466538445
Atomization energy at 298.15 K (kcal/mol): -1799.2665958441
Atomization enthalpy at 298.15 K (kcal/mol): -1809.342507857
Atomization free energy at 298.15 K (kcal/mol): -1666.749872733