Molecule SMILES: NC1(CC1(O)CO)C#N
Rotational constants A, B, C (GHz): 2.40161, 1.33436, 1.00617
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1184.7618
Zero-point vibrational energy (Hartree): 0.134068
Internal energy at 0 K (Hartree): -455.122148
Internal energy at 298.15 K (Hartree): -455.112305
Enthalpy at 298.15 K (Hartree): -455.111361
Free energy at 298.15 K (Hartree): -455.156614
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1624.761363016
Atomization energy at 298.15 K (kcal/mol): -1633.693326122
Atomization enthalpy at 298.15 K (kcal/mol): -1643.17624213
Atomization free energy at 298.15 K (kcal/mol): -1509.632914295