Molecule SMILES: O=CN1CC2C1C1CN21
Rotational constants A, B, C (GHz): 3.90079, 1.2492, 1.17928
Dipole moment mu (Debye): 2.8616
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1070.0989
Zero-point vibrational energy (Hartree): 0.137359
Internal energy at 0 K (Hartree): -417.948004
Internal energy at 298.15 K (Hartree): -417.940746
Enthalpy at 298.15 K (Hartree): -417.939802
Free energy at 298.15 K (Hartree): -417.980646
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1652.1602884831
Atomization energy at 298.15 K (kcal/mol): -1662.714989863
Atomization enthalpy at 298.15 K (kcal/mol): -1672.197905871
Atomization free energy at 298.15 K (kcal/mol): -1536.143287018