Molecule SMILES: NCC1(NC1CO)C#N
Rotational constants A, B, C (GHz): 2.53412, 1.04915, 0.84539
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1379.1006
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -435.234004
Internal energy at 298.15 K (Hartree): -435.224208
Enthalpy at 298.15 K (Hartree): -435.223263
Free energy at 298.15 K (Hartree): -435.269313
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -1682.681071225
Atomization energy at 298.15 K (kcal/mol): -1692.531079998
Atomization enthalpy at 298.15 K (kcal/mol): -1702.606364502
Atomization free energy at 298.15 K (kcal/mol): -1561.344048458