Molecule SMILES: ON=C1CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.54835, 1.26929, 1.07643
Dipole moment mu (Debye): 1.0848
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1122.6219
Zero-point vibrational energy (Hartree): 0.137518
Internal energy at 0 K (Hartree): -417.950653
Internal energy at 298.15 K (Hartree): -417.943117
Enthalpy at 298.15 K (Hartree): -417.942173
Free energy at 298.15 K (Hartree): -417.982577
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1653.822559824
Atomization energy at 298.15 K (kcal/mol): -1664.202813702
Atomization enthalpy at 298.15 K (kcal/mol): -1673.68572971
Atomization free energy at 298.15 K (kcal/mol): -1537.355006897