Molecule SMILES: NC(=O)C1CN1CC#N
Rotational constants A, B, C (GHz): 4.14844, 0.89487, 0.82569
Dipole moment mu (Debye): 6.7623
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1364.3708
Zero-point vibrational energy (Hartree): 0.123806
Internal energy at 0 K (Hartree): -434.076493
Internal energy at 298.15 K (Hartree): -434.067345
Enthalpy at 298.15 K (Hartree): -434.066401
Free energy at 298.15 K (Hartree): -434.111242
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1584.18412104
Atomization energy at 298.15 K (kcal/mol): -1592.663650157
Atomization enthalpy at 298.15 K (kcal/mol): -1601.55357016
Atomization free energy at 298.15 K (kcal/mol): -1475.866655005