Molecule SMILES: O=C1NC2(CC12)C1CN1
Rotational constants A, B, C (GHz): 4.80774, 1.04176, 0.96478
Dipole moment mu (Debye): 3.4706
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1214.972
Zero-point vibrational energy (Hartree): 0.137076
Internal energy at 0 K (Hartree): -417.967412
Internal energy at 298.15 K (Hartree): -417.959716
Enthalpy at 298.15 K (Hartree): -417.958772
Free energy at 298.15 K (Hartree): -418.000038
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1664.3389831551
Atomization energy at 298.15 K (kcal/mol): -1674.6188355931
Atomization enthalpy at 298.15 K (kcal/mol): -1684.101751601
Atomization free energy at 298.15 K (kcal/mol): -1548.3119415461