Molecule SMILES: C1C2C3OC3CCCN12
Rotational constants A, B, C (GHz): 2.43973, 1.91496, 1.35048
Dipole moment mu (Debye): 1.124
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1008.5466
Zero-point vibrational energy (Hartree): 0.173811
Internal energy at 0 K (Hartree): -403.10291
Internal energy at 298.15 K (Hartree): -403.095468
Enthalpy at 298.15 K (Hartree): -403.094524
Free energy at 298.15 K (Hartree): -403.134592
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1897.6267490671
Atomization energy at 298.15 K (kcal/mol): -1910.732274532
Atomization enthalpy at 298.15 K (kcal/mol): -1921.994178555
Atomization free energy at 298.15 K (kcal/mol): -1761.259003223