Molecule SMILES: CC1OC23CN(C2)CC13
Rotational constants A, B, C (GHz): 3.22919, 1.53884, 1.39741
Dipole moment mu (Debye): 1.434
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1014.2449
Zero-point vibrational energy (Hartree): 0.173361
Internal energy at 0 K (Hartree): -403.057563
Internal energy at 298.15 K (Hartree): -403.050355
Enthalpy at 298.15 K (Hartree): -403.04941
Free energy at 298.15 K (Hartree): -403.088758
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1869.1710984441
Atomization energy at 298.15 K (kcal/mol): -1882.423461015
Atomization enthalpy at 298.15 K (kcal/mol): -1893.684737529
Atomization free energy at 298.15 K (kcal/mol): -1732.497755717