Molecule SMILES: C1C2OC34CCC23N1C4
Rotational constants A, B, C (GHz): 3.04463, 1.94138, 1.81006
Dipole moment mu (Debye): 0.95
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 858.7526
Zero-point vibrational energy (Hartree): 0.14918
Internal energy at 0 K (Hartree): -401.822944
Internal energy at 298.15 K (Hartree): -401.81646
Enthalpy at 298.15 K (Hartree): -401.815516
Free energy at 298.15 K (Hartree): -401.853292
Heat capacity at 298.15 K (cal/mol K): 27.536
Atomization energy at 0 K (kcal/mol): -1722.2881842871
Atomization energy at 298.15 K (kcal/mol): -1734.217757886
Atomization enthalpy at 298.15 K (kcal/mol): -1744.293669899
Atomization free energy at 298.15 K (kcal/mol): -1598.454303209