Molecule SMILES: O=C1CNC11CN2CC12
Rotational constants A, B, C (GHz): 3.06118, 1.50753, 1.23991
Dipole moment mu (Debye): 2.1225
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1028.9233
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -417.943549
Internal energy at 298.15 K (Hartree): -417.935989
Enthalpy at 298.15 K (Hartree): -417.935045
Free energy at 298.15 K (Hartree): -417.975801
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1649.3647358881
Atomization energy at 298.15 K (kcal/mol): -1659.7299295501
Atomization enthalpy at 298.15 K (kcal/mol): -1669.212845558
Atomization free energy at 298.15 K (kcal/mol): -1533.103005913