Molecule SMILES: NC1(CC1CO)C#N
Rotational constants A, B, C (GHz): 3.37286, 1.32403, 1.27932
Dipole moment mu (Debye): 3.3283
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1020.8021
Zero-point vibrational energy (Hartree): 0.13042
Internal energy at 0 K (Hartree): -379.908512
Internal energy at 298.15 K (Hartree): -379.899886
Enthalpy at 298.15 K (Hartree): -379.898942
Free energy at 298.15 K (Hartree): -379.942392
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1531.226754003
Atomization energy at 298.15 K (kcal/mol): -1540.033842818
Atomization enthalpy at 298.15 K (kcal/mol): -1548.92439033
Atomization free energy at 298.15 K (kcal/mol): -1425.113727085