Molecule SMILES: C1CC11C2CN1CCO2
Rotational constants A, B, C (GHz): 2.7282, 1.65636, 1.59791
Dipole moment mu (Debye): 0.4296
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 974.1494
Zero-point vibrational energy (Hartree): 0.173201
Internal energy at 0 K (Hartree): -403.088592
Internal energy at 298.15 K (Hartree): -403.081231
Enthalpy at 298.15 K (Hartree): -403.080287
Free energy at 298.15 K (Hartree): -403.119982
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1888.642075205
Atomization energy at 298.15 K (kcal/mol): -1901.7984288991
Atomization enthalpy at 298.15 K (kcal/mol): -1913.060332922
Atomization free energy at 298.15 K (kcal/mol): -1752.0910967331