Molecule SMILES: O=C1NCC=CC11CN1
Rotational constants A, B, C (GHz): 2.69401, 1.7415, 1.15665
Dipole moment mu (Debye): 3.6193
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1043.3428
Zero-point vibrational energy (Hartree): 0.138991
Internal energy at 0 K (Hartree): -418.030903
Internal energy at 298.15 K (Hartree): -418.02335
Enthalpy at 298.15 K (Hartree): -418.022406
Free energy at 298.15 K (Hartree): -418.06306
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1704.1801570741
Atomization energy at 298.15 K (kcal/mol): -1714.5497432991
Atomization enthalpy at 298.15 K (kcal/mol): -1724.032659307
Atomization free energy at 298.15 K (kcal/mol): -1587.858813744