Molecule SMILES: NC(CCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.22659, 0.66362, 0.62531
Dipole moment mu (Debye): 3.7552
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1767.4804
Zero-point vibrational energy (Hartree): 0.158832
Internal energy at 0 K (Hartree): -419.19061
Internal energy at 298.15 K (Hartree): -419.180831
Enthalpy at 298.15 K (Hartree): -419.179887
Free energy at 298.15 K (Hartree): -419.226619
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1804.055117023
Atomization energy at 298.15 K (kcal/mol): -1814.8049737021
Atomization enthalpy at 298.15 K (kcal/mol): -1825.47388172
Atomization free energy at 298.15 K (kcal/mol): -1676.7799765891