Molecule SMILES: N#CC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 2.20855, 1.56255, 1.12584
Dipole moment mu (Debye): 2.5008
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1125.7064
Zero-point vibrational energy (Hartree): 0.147775
Internal energy at 0 K (Hartree): -401.9283
Internal energy at 298.15 K (Hartree): -401.919853
Enthalpy at 298.15 K (Hartree): -401.918909
Free energy at 298.15 K (Hartree): -401.961756
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1788.400022491
Atomization energy at 298.15 K (kcal/mol): -1799.097795923
Atomization enthalpy at 298.15 K (kcal/mol): -1809.173707936
Atomization free energy at 298.15 K (kcal/mol): -1666.516439385