Molecule SMILES: O=C1CCC2C3CN3C12
Rotational constants A, B, C (GHz): 2.64277, 1.81779, 1.38267
Dipole moment mu (Debye): 3.7629
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 968.776
Zero-point vibrational energy (Hartree): 0.149373
Internal energy at 0 K (Hartree): -401.920419
Internal energy at 298.15 K (Hartree): -401.913177
Enthalpy at 298.15 K (Hartree): -401.912233
Free energy at 298.15 K (Hartree): -401.952514
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1783.454624062
Atomization energy at 298.15 K (kcal/mol): -1794.9085458391
Atomization enthalpy at 298.15 K (kcal/mol): -1804.984457852
Atomization free energy at 298.15 K (kcal/mol): -1660.717001207