Molecule SMILES: N#CC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.26465, 0.84328, 0.82097
Dipole moment mu (Debye): 3.3988
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1398.489
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -401.92961
Internal energy at 298.15 K (Hartree): -401.921252
Enthalpy at 298.15 K (Hartree): -401.920307
Free energy at 298.15 K (Hartree): -401.963417
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1789.2220592811
Atomization energy at 298.15 K (kcal/mol): -1799.975681014
Atomization enthalpy at 298.15 K (kcal/mol): -1810.050965518
Atomization free energy at 298.15 K (kcal/mol): -1667.558731834