Molecule SMILES: C1CC1(C#N)NCCO
Rotational constants A, B, C (GHz): 2.81482, 0.95574, 0.78704
Dipole moment mu (Debye): 4.5461
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1466.1889
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -419.186936
Internal energy at 298.15 K (Hartree): -419.17722
Enthalpy at 298.15 K (Hartree): -419.176276
Free energy at 298.15 K (Hartree): -419.222292
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1801.749648957
Atomization energy at 298.15 K (kcal/mol): -1812.539038703
Atomization enthalpy at 298.15 K (kcal/mol): -1823.207946721
Atomization free energy at 298.15 K (kcal/mol): -1674.064745146