Molecule SMILES: COC1CCC2NC12
Rotational constants A, B, C (GHz): 4.24558, 1.56509, 1.29824
Dipole moment mu (Debye): 1.8345
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 991.5285
Zero-point vibrational energy (Hartree): 0.167159
Internal energy at 0 K (Hartree): -365.037174
Internal energy at 298.15 K (Hartree): -365.029597
Enthalpy at 298.15 K (Hartree): -365.028653
Free energy at 298.15 K (Hartree): -365.069085
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1760.224868391
Atomization energy at 298.15 K (kcal/mol): -1772.356499888
Atomization enthalpy at 298.15 K (kcal/mol): -1783.026035415
Atomization free energy at 298.15 K (kcal/mol): -1633.127940513