Molecule SMILES: C1C2CC11NC1CCO2
Rotational constants A, B, C (GHz): 2.39407, 2.13576, 1.4497
Dipole moment mu (Debye): 0.442
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 956.3944
Zero-point vibrational energy (Hartree): 0.174144
Internal energy at 0 K (Hartree): -403.084734
Internal energy at 298.15 K (Hartree): -403.077763
Enthalpy at 298.15 K (Hartree): -403.076818
Free energy at 298.15 K (Hartree): -403.115539
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1886.2211454831
Atomization energy at 298.15 K (kcal/mol): -1899.6222276871
Atomization enthalpy at 298.15 K (kcal/mol): -1910.883504201
Atomization free energy at 298.15 K (kcal/mol): -1749.303074246