Molecule SMILES: ON=C1C=CN2CCC12
Rotational constants A, B, C (GHz): 3.82829, 1.25703, 1.02483
Dipole moment mu (Debye): 1.8776
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1146.1513
Zero-point vibrational energy (Hartree): 0.137689
Internal energy at 0 K (Hartree): -417.956083
Internal energy at 298.15 K (Hartree): -417.948495
Enthalpy at 298.15 K (Hartree): -417.947551
Free energy at 298.15 K (Hartree): -417.988272
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1657.229933694
Atomization energy at 298.15 K (kcal/mol): -1667.577557104
Atomization enthalpy at 298.15 K (kcal/mol): -1677.060473112
Atomization free energy at 298.15 K (kcal/mol): -1540.928670652