Molecule SMILES: O=CNCC12CCC1N2
Rotational constants A, B, C (GHz): 3.6209, 1.01939, 0.88843
Dipole moment mu (Debye): 2.5344
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1326.9476
Zero-point vibrational energy (Hartree): 0.160477
Internal energy at 0 K (Hartree): -419.192235
Internal energy at 298.15 K (Hartree): -419.183538
Enthalpy at 298.15 K (Hartree): -419.182594
Free energy at 298.15 K (Hartree): -419.227126
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1805.074819148
Atomization energy at 298.15 K (kcal/mol): -1816.503640565
Atomization enthalpy at 298.15 K (kcal/mol): -1827.172548583
Atomization free energy at 298.15 K (kcal/mol): -1677.098123652