Molecule SMILES: COC(C)C1C2CCN12
Rotational constants A, B, C (GHz): 2.97573, 1.10019, 0.98399
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1331.3094
Zero-point vibrational energy (Hartree): 0.193346
Internal energy at 0 K (Hartree): -404.286316
Internal energy at 298.15 K (Hartree): -404.276748
Enthalpy at 298.15 K (Hartree): -404.275804
Free energy at 298.15 K (Hartree): -404.3213
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -2012.3730448071
Atomization energy at 298.15 K (kcal/mol): -2025.9215916261
Atomization enthalpy at 298.15 K (kcal/mol): -2038.369487659
Atomization free energy at 298.15 K (kcal/mol): -1864.706371909