Molecule SMILES: C1OC23CN4C2CCC134
Rotational constants A, B, C (GHz): 2.85701, 2.12276, 1.6493
Dipole moment mu (Debye): 0.6883
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 871.5291
Zero-point vibrational energy (Hartree): 0.14937
Internal energy at 0 K (Hartree): -401.793065
Internal energy at 298.15 K (Hartree): -401.786586
Enthalpy at 298.15 K (Hartree): -401.785641
Free energy at 298.15 K (Hartree): -401.823422
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1703.538842876
Atomization energy at 298.15 K (kcal/mol): -1715.47155402
Atomization enthalpy at 298.15 K (kcal/mol): -1725.546838524
Atomization free energy at 298.15 K (kcal/mol): -1579.710609379