Molecule SMILES: OC1C2N3CC3CC12O
Rotational constants A, B, C (GHz): 2.46258, 1.76394, 1.38299
Dipole moment mu (Debye): 3.5735
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 984.3223
Zero-point vibrational energy (Hartree): 0.14782
Internal energy at 0 K (Hartree): -439.022673
Internal energy at 298.15 K (Hartree): -439.014705
Enthalpy at 298.15 K (Hartree): -439.013761
Free energy at 298.15 K (Hartree): -439.054583
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1710.944076585
Atomization energy at 298.15 K (kcal/mol): -1721.9417993191
Atomization enthalpy at 298.15 K (kcal/mol): -1732.017711332
Atomization free energy at 298.15 K (kcal/mol): -1587.834340893