Molecule SMILES: OC12C3C4C3N3C(C13)C24
Rotational constants A, B, C (GHz): 3.0078, 2.28362, 1.86354
Dipole moment mu (Debye): 1.5449
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 783.346
Zero-point vibrational energy (Hartree): 0.126265
Internal energy at 0 K (Hartree): -400.665022
Internal energy at 298.15 K (Hartree): -400.659201
Enthalpy at 298.15 K (Hartree): -400.658256
Free energy at 298.15 K (Hartree): -400.694736
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1623.5333279031
Atomization energy at 298.15 K (kcal/mol): -1634.1018344811
Atomization enthalpy at 298.15 K (kcal/mol): -1642.991126975
Atomization free energy at 298.15 K (kcal/mol): -1512.672567891