Molecule SMILES: N#CC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.56693, 1.57677, 1.4665
Dipole moment mu (Debye): 2.2102
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 988.2445
Zero-point vibrational energy (Hartree): 0.15061
Internal energy at 0 K (Hartree): -401.957283
Internal energy at 298.15 K (Hartree): -401.949917
Enthalpy at 298.15 K (Hartree): -401.948973
Free energy at 298.15 K (Hartree): -401.98916
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1806.5871158381
Atomization energy at 298.15 K (kcal/mol): -1817.9632264991
Atomization enthalpy at 298.15 K (kcal/mol): -1828.039138512
Atomization free energy at 298.15 K (kcal/mol): -1683.7126960211