Molecule SMILES: C1CC23NC2CCOC13
Rotational constants A, B, C (GHz): 2.40486, 1.94935, 1.32893
Dipole moment mu (Debye): 1.2047
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1013.2021
Zero-point vibrational energy (Hartree): 0.174076
Internal energy at 0 K (Hartree): -403.117607
Internal energy at 298.15 K (Hartree): -403.110334
Enthalpy at 298.15 K (Hartree): -403.10939
Free energy at 298.15 K (Hartree): -403.149009
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1906.8492488401
Atomization energy at 298.15 K (kcal/mol): -1920.0608233261
Atomization enthalpy at 298.15 K (kcal/mol): -1931.322727349
Atomization free energy at 298.15 K (kcal/mol): -1770.305800476