Molecule SMILES: NC(C#N)C12CC1OC2
Rotational constants A, B, C (GHz): 2.90533, 1.28311, 1.04301
Dipole moment mu (Debye): 3.6489
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1150.2383
Zero-point vibrational energy (Hartree): 0.136121
Internal energy at 0 K (Hartree): -417.957031
Internal energy at 298.15 K (Hartree): -417.948509
Enthalpy at 298.15 K (Hartree): -417.947565
Free energy at 298.15 K (Hartree): -417.990615
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1657.824812226
Atomization energy at 298.15 K (kcal/mol): -1667.58634223
Atomization enthalpy at 298.15 K (kcal/mol): -1677.069258238
Atomization free energy at 298.15 K (kcal/mol): -1542.398924239