Molecule SMILES: O=C1NC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.43269, 1.77414, 1.17081
Dipole moment mu (Debye): 6.2889
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1013.268
Zero-point vibrational energy (Hartree): 0.114576
Internal energy at 0 K (Hartree): -416.846598
Internal energy at 298.15 K (Hartree): -416.839205
Enthalpy at 298.15 K (Hartree): -416.83826
Free energy at 298.15 K (Hartree): -416.878792
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1588.869730743
Atomization energy at 298.15 K (kcal/mol): -1597.56261292
Atomization enthalpy at 298.15 K (kcal/mol): -1605.858909409
Atomization free energy at 298.15 K (kcal/mol): -1485.942567018