Molecule SMILES: OC1C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.7582, 2.51485, 1.7286
Dipole moment mu (Debye): 2.0835
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 780.3407
Zero-point vibrational energy (Hartree): 0.117759
Internal energy at 0 K (Hartree): -399.684679
Internal energy at 298.15 K (Hartree): -399.677547
Enthalpy at 298.15 K (Hartree): -399.676603
Free energy at 298.15 K (Hartree): -399.715482
Heat capacity at 298.15 K (cal/mol K): 27.926
Atomization energy at 0 K (kcal/mol): -1403.040470501
Atomization energy at 298.15 K (kcal/mol): -1411.896505018
Atomization enthalpy at 298.15 K (kcal/mol): -1420.194056525
Atomization free energy at 298.15 K (kcal/mol): -1301.734162523