Molecule SMILES: O=C(NCC#N)C1CN1
Rotational constants A, B, C (GHz): 4.62345, 0.75987, 0.72791
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1531.8776
Zero-point vibrational energy (Hartree): 0.125048
Internal energy at 0 K (Hartree): -434.079483
Internal energy at 298.15 K (Hartree): -434.07057
Enthalpy at 298.15 K (Hartree): -434.069626
Free energy at 298.15 K (Hartree): -434.114636
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1586.06037295
Atomization energy at 298.15 K (kcal/mol): -1594.687366682
Atomization enthalpy at 298.15 K (kcal/mol): -1603.577286685
Atomization free energy at 298.15 K (kcal/mol): -1477.9964205511