Molecule SMILES: O=CN1CC11CN2CC12
Rotational constants A, B, C (GHz): 3.80294, 1.17826, 1.02752
Dipole moment mu (Debye): 2.0999
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1157.8545
Zero-point vibrational energy (Hartree): 0.135989
Internal energy at 0 K (Hartree): -417.944734
Internal energy at 298.15 K (Hartree): -417.936973
Enthalpy at 298.15 K (Hartree): -417.936029
Free energy at 298.15 K (Hartree): -417.97737
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1650.108334053
Atomization energy at 298.15 K (kcal/mol): -1660.3473984061
Atomization enthalpy at 298.15 K (kcal/mol): -1669.830314414
Atomization free energy at 298.15 K (kcal/mol): -1534.087567534