Molecule SMILES: C1OC2C3C4C5C4C12N35
Rotational constants A, B, C (GHz): 4.20728, 1.88227, 1.68609
Dipole moment mu (Debye): 2.9759
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 814.3839
Zero-point vibrational energy (Hartree): 0.126404
Internal energy at 0 K (Hartree): -400.597857
Internal energy at 298.15 K (Hartree): -400.592256
Enthalpy at 298.15 K (Hartree): -400.591311
Free energy at 298.15 K (Hartree): -400.627455
Heat capacity at 298.15 K (cal/mol K): 24.292
Atomization energy at 0 K (kcal/mol): -1581.386685918
Atomization energy at 298.15 K (kcal/mol): -1592.0932444761
Atomization enthalpy at 298.15 K (kcal/mol): -1600.98253697
Atomization free energy at 298.15 K (kcal/mol): -1470.453134862