Molecule SMILES: C1OC23CC4C(C2)N4C13
Rotational constants A, B, C (GHz): 3.32928, 1.86673, 1.75627
Dipole moment mu (Debye): 1.0156
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 852.38
Zero-point vibrational energy (Hartree): 0.151611
Internal energy at 0 K (Hartree): -401.873678
Internal energy at 298.15 K (Hartree): -401.867805
Enthalpy at 298.15 K (Hartree): -401.86686
Free energy at 298.15 K (Hartree): -401.903456
Heat capacity at 298.15 K (cal/mol K): 25.996
Atomization energy at 0 K (kcal/mol): -1754.1242258931
Atomization energy at 298.15 K (kcal/mol): -1766.4372074911
Atomization enthalpy at 298.15 K (kcal/mol): -1776.512491995
Atomization free energy at 298.15 K (kcal/mol): -1629.9326646851