Molecule SMILES: C1CC23OCC4C2NC134
Rotational constants A, B, C (GHz): 2.78294, 2.21793, 1.69474
Dipole moment mu (Debye): 0.5173
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 857.6001
Zero-point vibrational energy (Hartree): 0.149766
Internal energy at 0 K (Hartree): -401.815722
Internal energy at 298.15 K (Hartree): -401.809376
Enthalpy at 298.15 K (Hartree): -401.808432
Free energy at 298.15 K (Hartree): -401.84593
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1717.7563142891
Atomization energy at 298.15 K (kcal/mol): -1729.77248413
Atomization enthalpy at 298.15 K (kcal/mol): -1739.848396143
Atomization free energy at 298.15 K (kcal/mol): -1593.834581951