Molecule SMILES: NC1(CC#N)C2CC1O2
Rotational constants A, B, C (GHz): 3.46332, 1.22478, 1.09374
Dipole moment mu (Debye): 3.367
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1121.4095
Zero-point vibrational energy (Hartree): 0.135987
Internal energy at 0 K (Hartree): -417.941351
Internal energy at 298.15 K (Hartree): -417.933256
Enthalpy at 298.15 K (Hartree): -417.932312
Free energy at 298.15 K (Hartree): -417.974156
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1647.985471106
Atomization energy at 298.15 K (kcal/mol): -1658.014947453
Atomization enthalpy at 298.15 K (kcal/mol): -1667.497863461
Atomization free energy at 298.15 K (kcal/mol): -1532.070753608