Molecule SMILES: O=C1CC(CN2CC2)N1
Rotational constants A, B, C (GHz): 5.32206, 0.77014, 0.74253
Dipole moment mu (Debye): 4.7025
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1546.5351
Zero-point vibrational energy (Hartree): 0.159547
Internal energy at 0 K (Hartree): -419.195482
Internal energy at 298.15 K (Hartree): -419.186818
Enthalpy at 298.15 K (Hartree): -419.185874
Free energy at 298.15 K (Hartree): -419.229901
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1807.1123408711
Atomization energy at 298.15 K (kcal/mol): -1818.561870085
Atomization enthalpy at 298.15 K (kcal/mol): -1829.230778103
Atomization free energy at 298.15 K (kcal/mol): -1678.839461127