Molecule SMILES: C1C2C3C4COCC24N13
Rotational constants A, B, C (GHz): 3.835, 1.63897, 1.41704
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 938.6088
Zero-point vibrational energy (Hartree): 0.149796
Internal energy at 0 K (Hartree): -401.817861
Internal energy at 298.15 K (Hartree): -401.811321
Enthalpy at 298.15 K (Hartree): -401.810376
Free energy at 298.15 K (Hartree): -401.848676
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1719.0985560401
Atomization energy at 298.15 K (kcal/mol): -1730.9929891351
Atomization enthalpy at 298.15 K (kcal/mol): -1741.068273639
Atomization free energy at 298.15 K (kcal/mol): -1595.5577216651