Molecule SMILES: O=C1CCC=CC2CN12
Rotational constants A, B, C (GHz): 2.1874, 2.06558, 1.2457
Dipole moment mu (Debye): 3.3228
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1021.5842
Zero-point vibrational energy (Hartree): 0.15003
Internal energy at 0 K (Hartree): -401.963539
Internal energy at 298.15 K (Hartree): -401.956062
Enthalpy at 298.15 K (Hartree): -401.955118
Free energy at 298.15 K (Hartree): -401.99543
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1810.5128121421
Atomization energy at 298.15 K (kcal/mol): -1821.819269304
Atomization enthalpy at 298.15 K (kcal/mol): -1831.895181317
Atomization free energy at 298.15 K (kcal/mol): -1687.647177451