Molecule SMILES: ON=C1C=CN2CC12
Rotational constants A, B, C (GHz): 5.21683, 1.62558, 1.33715
Dipole moment mu (Debye): 1.036
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 879.0062
Zero-point vibrational energy (Hartree): 0.108369
Internal energy at 0 K (Hartree): -378.659133
Internal energy at 298.15 K (Hartree): -378.65264
Enthalpy at 298.15 K (Hartree): -378.651695
Free energy at 298.15 K (Hartree): -378.689602
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1375.081807006
Atomization energy at 298.15 K (kcal/mol): -1383.45026703
Atomization enthalpy at 298.15 K (kcal/mol): -1391.154195023
Atomization free energy at 298.15 K (kcal/mol): -1280.199308661