Molecule SMILES: ON=C1CN2CC3C2C13
Rotational constants A, B, C (GHz): 3.92825, 1.33086, 1.19311
Dipole moment mu (Debye): 1.0415
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1047.3438
Zero-point vibrational energy (Hartree): 0.137744
Internal energy at 0 K (Hartree): -417.921495
Internal energy at 298.15 K (Hartree): -417.914488
Enthalpy at 298.15 K (Hartree): -417.913544
Free energy at 298.15 K (Hartree): -417.952839
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1635.525652402
Atomization energy at 298.15 K (kcal/mol): -1646.237858541
Atomization enthalpy at 298.15 K (kcal/mol): -1655.720774549
Atomization free energy at 298.15 K (kcal/mol): -1518.694144255