Molecule SMILES: O=C1CN2C(CC#N)C12
Rotational constants A, B, C (GHz): 3.88624, 1.00862, 0.98571
Dipole moment mu (Debye): 2.3773
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1201.1994
Zero-point vibrational energy (Hartree): 0.112412
Internal energy at 0 K (Hartree): -416.783015
Internal energy at 298.15 K (Hartree): -416.775207
Enthalpy at 298.15 K (Hartree): -416.774263
Free energy at 298.15 K (Hartree): -416.816318
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1548.970825996
Atomization energy at 298.15 K (kcal/mol): -1557.403291938
Atomization enthalpy at 298.15 K (kcal/mol): -1565.700215936
Atomization free energy at 298.15 K (kcal/mol): -1446.7395697521