Molecule SMILES: C1COCC(=N1)N2CC2
Rotational constants A, B, C (GHz): 3.89524, 1.15517, 0.95562
Dipole moment mu (Debye): 0.7289
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1247.4672
Zero-point vibrational energy (Hartree): 0.161134
Internal energy at 0 K (Hartree): -419.181263
Internal energy at 298.15 K (Hartree): -419.173267
Enthalpy at 298.15 K (Hartree): -419.172323
Free energy at 298.15 K (Hartree): -419.214114
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1798.1897904
Atomization energy at 298.15 K (kcal/mol): -1810.058495626
Atomization enthalpy at 298.15 K (kcal/mol): -1820.727403644
Atomization free energy at 298.15 K (kcal/mol): -1668.932976544