Molecule SMILES: CCC1(CC2NC12)OC
Rotational constants A, B, C (GHz): 2.32367, 1.43012, 1.15428
Dipole moment mu (Debye): 1.6451
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1199.2494
Zero-point vibrational energy (Hartree): 0.193198
Internal energy at 0 K (Hartree): -404.292947
Internal energy at 298.15 K (Hartree): -404.283482
Enthalpy at 298.15 K (Hartree): -404.282538
Free energy at 298.15 K (Hartree): -404.326864
Heat capacity at 298.15 K (cal/mol K): 36.012
Atomization energy at 0 K (kcal/mol): -2016.5340569861
Atomization energy at 298.15 K (kcal/mol): -2030.1472372321
Atomization enthalpy at 298.15 K (kcal/mol): -2042.595133265
Atomization free energy at 298.15 K (kcal/mol): -1868.1978319851