Molecule SMILES: NCC(OCC#N)C#N
Rotational constants A, B, C (GHz): 1.85988, 1.25497, 0.87071
Dipole moment mu (Debye): 3.6431
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1330.1159
Zero-point vibrational energy (Hartree): 0.123375
Internal energy at 0 K (Hartree): -434.062943
Internal energy at 298.15 K (Hartree): -434.053197
Enthalpy at 298.15 K (Hartree): -434.052253
Free energy at 298.15 K (Hartree): -434.098798
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1575.6813740901
Atomization energy at 298.15 K (kcal/mol): -1583.785652825
Atomization enthalpy at 298.15 K (kcal/mol): -1592.675572828
Atomization free energy at 298.15 K (kcal/mol): -1468.057933009