Molecule SMILES: NC(C#N)C1COCO1
Rotational constants A, B, C (GHz): 2.59702, 1.32733, 1.14057
Dipole moment mu (Debye): 3.9346
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1119.3117
Zero-point vibrational energy (Hartree): 0.137189
Internal energy at 0 K (Hartree): -455.139183
Internal energy at 298.15 K (Hartree): -455.130488
Enthalpy at 298.15 K (Hartree): -455.129544
Free energy at 298.15 K (Hartree): -455.173264
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1635.450978831
Atomization energy at 298.15 K (kcal/mol): -1645.103322269
Atomization enthalpy at 298.15 K (kcal/mol): -1654.586238277
Atomization free energy at 298.15 K (kcal/mol): -1520.080939145