Molecule SMILES: OCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.33218, 1.77936, 1.58705
Dipole moment mu (Debye): 3.1567
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 847.2467
Zero-point vibrational energy (Hartree): 0.143063
Internal energy at 0 K (Hartree): -363.784335
Internal energy at 298.15 K (Hartree): -363.777384
Enthalpy at 298.15 K (Hartree): -363.77644
Free energy at 298.15 K (Hartree): -363.815412
Heat capacity at 298.15 K (cal/mol K): 27.028
Atomization energy at 0 K (kcal/mol): -1601.9087402541
Atomization energy at 298.15 K (kcal/mol): -1612.656086897
Atomization enthalpy at 298.15 K (kcal/mol): -1622.139630414
Atomization free energy at 298.15 K (kcal/mol): -1487.659431642