Molecule SMILES: CC12OC3C4C1N4C23
Rotational constants A, B, C (GHz): 4.10051, 2.58481, 2.14612
Dipole moment mu (Debye): 0.537
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 681.2809
Zero-point vibrational energy (Hartree): 0.119589
Internal energy at 0 K (Hartree): -362.569063
Internal energy at 298.15 K (Hartree): -362.563275
Enthalpy at 298.15 K (Hartree): -362.562331
Free energy at 298.15 K (Hartree): -362.598579
Heat capacity at 298.15 K (cal/mol K): 23.666
Atomization energy at 0 K (kcal/mol): -1467.1662427201
Atomization energy at 298.15 K (kcal/mol): -1476.866276842
Atomization enthalpy at 298.15 K (kcal/mol): -1485.163828349
Atomization free energy at 298.15 K (kcal/mol): -1365.308354331