Molecule SMILES: NC(CC1CC1O)C#N
Rotational constants A, B, C (GHz): 3.00967, 0.89011, 0.81335
Dipole moment mu (Debye): 4.1184
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1460.821
Zero-point vibrational energy (Hartree): 0.159018
Internal energy at 0 K (Hartree): -419.193548
Internal energy at 298.15 K (Hartree): -419.183771
Enthalpy at 298.15 K (Hartree): -419.182827
Free energy at 298.15 K (Hartree): -419.228959
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -1805.8987384651
Atomization energy at 298.15 K (kcal/mol): -1816.649850162
Atomization enthalpy at 298.15 K (kcal/mol): -1827.31875818
Atomization free energy at 298.15 K (kcal/mol): -1678.248347649