Molecule SMILES: N#CC1OC11CC2CC12
Rotational constants A, B, C (GHz): 3.76517, 1.14443, 1.07471
Dipole moment mu (Debye): 4.3997
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1142.5931
Zero-point vibrational energy (Hartree): 0.124119
Internal energy at 0 K (Hartree): -400.705077
Internal energy at 298.15 K (Hartree): -400.697524
Enthalpy at 298.15 K (Hartree): -400.69658
Free energy at 298.15 K (Hartree): -400.73736
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1648.668200898
Atomization energy at 298.15 K (kcal/mol): -1658.149861888
Atomization enthalpy at 298.15 K (kcal/mol): -1667.039781891
Atomization free energy at 298.15 K (kcal/mol): -1539.419511507