Molecule SMILES: N#CC1(CO1)C1CCO1
Rotational constants A, B, C (GHz): 2.54019, 1.44674, 1.15185
Dipole moment mu (Debye): 3.2265
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1092.3862
Zero-point vibrational energy (Hartree): 0.123541
Internal energy at 0 K (Hartree): -437.845936
Internal energy at 298.15 K (Hartree): -437.837588
Enthalpy at 298.15 K (Hartree): -437.836644
Free energy at 298.15 K (Hartree): -437.879992
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1600.382638366
Atomization energy at 298.15 K (kcal/mol): -1609.364802192
Atomization enthalpy at 298.15 K (kcal/mol): -1618.254722195
Atomization free energy at 298.15 K (kcal/mol): -1491.99049876