Molecule SMILES: O=C1CN=CN2CC12
Rotational constants A, B, C (GHz): 3.37874, 2.41273, 1.56744
Dipole moment mu (Debye): 2.2501
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 778.1274
Zero-point vibrational energy (Hartree): 0.10857
Internal energy at 0 K (Hartree): -378.711933
Internal energy at 298.15 K (Hartree): -378.70547
Enthalpy at 298.15 K (Hartree): -378.704526
Free energy at 298.15 K (Hartree): -378.743081
Heat capacity at 298.15 K (cal/mol K): 24.128
Atomization energy at 0 K (kcal/mol): -1408.214282206
Atomization energy at 298.15 K (kcal/mol): -1416.6015675
Atomization enthalpy at 298.15 K (kcal/mol): -1424.306123002
Atomization free energy at 298.15 K (kcal/mol): -1313.757862472